acetonitrile;2-amino-N,N-bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]acetamide;[2-[bis[2-[(2-chloroacetyl)amino]ethyl]amino]-2-oxoethyl]azanium;tert-butyl N-[2-[bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-2-oxoethyl]carbamate;chloromethane;3-hydroxy-2-[N-[5-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]pentyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one;pentane-1,5-diamine

C118H201Cl3N17O19+ — CID 159536432

About acetonitrile;2-amino-N,N-bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]acetamide;[2-[bis[2-[(2-chloroacetyl)amino]ethyl]amino]-2-oxoethyl]azanium;tert-butyl N-[2-[bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-2-oxoethyl]carbamate;chloromethane;3-hydroxy-2-[N-[5-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]pentyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one;pentane-1,5-diamine

acetonitrile;2-amino-N,N-bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]acetamide;[2-[bis[2-[(2-chloroacetyl)amino]ethyl]amino]-2-oxoethyl]azanium;tert-butyl N-[2-[bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-2-oxoethyl]carbamate;chloromethane;3-hydroxy-2-[N-[5-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]pentyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one;pentane-1,5-diamine (PubChem CID 159536432) has the molecular formula C118H201Cl3N17O19+ and a molecular weight of 2268.36 g/mol. Its IUPAC name is acetonitrile;2-amino-N,N-bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]acetamide;[2-[bis[2-[(2-chloroacetyl)amino]ethyl]amino]-2-oxoethyl]azanium;tert-butyl N-[2-[bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-2-oxoethyl]carbamate;chloromethane;3-hydroxy-2-[N-[5-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]pentyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one;pentane-1,5-diamine.

Molecular Properties

• Compound Name: acetonitrile;2-amino-N,N-bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]acetamide;[2-[bis[2-[(2-chloroacetyl)amino]ethyl]amino]-2-oxoethyl]azanium;tert-butyl N-[2-[bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-2-oxoethyl]carbamate;chloromethane;3-hydroxy-2-[N-[5-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]pentyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one;pentane-1,5-diamine
• PubChem CID: 159536432
• Molecular Formula: C118H201Cl3N17O19+
• Molecular Weight: 2268.36 g/mol
• Exact Mass: 2265.43
• IUPAC Name: acetonitrile;2-amino-N,N-bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]acetamide;[2-[bis[2-[(2-chloroacetyl)amino]ethyl]amino]-2-oxoethyl]azanium;tert-butyl N-[2-[bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-2-oxoethyl]carbamate;chloromethane;3-hydroxy-2-[N-[5-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]pentyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one;pentane-1,5-diamine
• SMILES: CC#N.CC(C)C/C(=N\CCCCC/N=C(\CC(C)C)C1=C(O)CC(C)(C)CC1=O)C1=C(O)CC(C)(C)CC1=O.CC(C)C/C(=N\CCN(CC/N=C(\CC(C)C)C1=C(O)CC(C)(C)CC1=O)C(=O)CN)C1=C(O)CC(C)(C)CC1=O.CC(C)C/C(=N\CCN(CC/N=C(\CC(C)C)C1=C(O)CC(C)(C)CC1=O)C(=O)CNC(=O)OC(C)(C)C)C1=C(O)CC(C)(C)CC1=O.CCl.NCCCCCN.[NH3+]CC(=O)N(CCNC(=O)CCl)CCNC(=O)CCl
• InChI: InChI=1S/C37H60N4O7.C32H52N4O5.C31H50N2O4.C10H18Cl2N4O3.C5H14N2.C2H3N.CH3Cl/c1-23(2)16-25(32-27(42)18-36(8,9)19-28(32)43)38-12-14-41(31(46)22-40-34(47)48-35(5,6)7)15-13-39-26(17-24(3)4)33-29(44)20-37(10,11)21-30(33)45;1-20(2)13-22(29-24(37)15-31(5,6)16-25(29)38)34-9-11-36(28(41)19-33)12-10-35-23(14-21(3)4)30-26(39)17-32(7,8)18-27(30)40;1-20(2)14-22(28-24(34)16-30(5,6)17-25(28)35)32-12-10-9-11-13-33-23(15-21(3)4)29-26(36)18-31(7,8)19-27(29)37;11-5-8(17)14-1-3-16(10(19)7-13)4-2-15-9(18)6-12;6-4-2-1-3-5-7;1-2-3;1-2/h23-24,42,44H,12-22H2,1-11H3,(H,40,47);20-21,37,39H,9-19,33H2,1-8H3;20-21,34,36H,9-19H2,1-8H3;1-7,13H2,(H,14,17)(H,15,18);1-7H2;1H3;1H3/p+1/b38-25+,39-26+;34-22+,35-23+;32-22+,33-23+
• InChIKey: HPHPEOJTVSAWAS-IDIWSIPNSA-O
• XLogP: 18.63
• TPSA: 584.91 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 52
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2268.36
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-amino-N,N-bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]acetamide;[2-[bis[2-[(2-chloroacetyl)amino]ethyl]amino]-2-oxoethyl]azanium;tert-butyl N-[2-[bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-2-oxoethyl]carbamate;chloromethane;3-hydroxy-2-[N-[5-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]pentyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one;pentane-1,5-diamine?

The IUPAC name of acetonitrile;2-amino-N,N-bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]acetamide;[2-[bis[2-[(2-chloroacetyl)amino]ethyl]amino]-2-oxoethyl]azanium;tert-butyl N-[2-[bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-2-oxoethyl]carbamate;chloromethane;3-hydroxy-2-[N-[5-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]pentyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one;pentane-1,5-diamine (CID 159536432) is acetonitrile;2-amino-N,N-bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]acetamide;[2-[bis[2-[(2-chloroacetyl)amino]ethyl]amino]-2-oxoethyl]azanium;tert-butyl N-[2-[bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-2-oxoethyl]carbamate;chloromethane;3-hydroxy-2-[N-[5-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]pentyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one;pentane-1,5-diamine.

What is the SMILES notation for acetonitrile;2-amino-N,N-bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]acetamide;[2-[bis[2-[(2-chloroacetyl)amino]ethyl]amino]-2-oxoethyl]azanium;tert-butyl N-[2-[bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-2-oxoethyl]carbamate;chloromethane;3-hydroxy-2-[N-[5-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]pentyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one;pentane-1,5-diamine?

The canonical SMILES for acetonitrile;2-amino-N,N-bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]acetamide;[2-[bis[2-[(2-chloroacetyl)amino]ethyl]amino]-2-oxoethyl]azanium;tert-butyl N-[2-[bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-2-oxoethyl]carbamate;chloromethane;3-hydroxy-2-[N-[5-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]pentyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one;pentane-1,5-diamine is CC#N.CC(C)C/C(=N\CCCCC/N=C(\CC(C)C)C1=C(O)CC(C)(C)CC1=O)C1=C(O)CC(C)(C)CC1=O.CC(C)C/C(=N\CCN(CC/N=C(\CC(C)C)C1=C(O)CC(C)(C)CC1=O)C(=O)CN)C1=C(O)CC(C)(C)CC1=O.CC(C)C/C(=N\CCN(CC/N=C(\CC(C)C)C1=C(O)CC(C)(C)CC1=O)C(=O)CNC(=O)OC(C)(C)C)C1=C(O)CC(C)(C)CC1=O.CCl.NCCCCCN.[NH3+]CC(=O)N(CCNC(=O)CCl)CCNC(=O)CCl.

What is the InChIKey of acetonitrile;2-amino-N,N-bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]acetamide;[2-[bis[2-[(2-chloroacetyl)amino]ethyl]amino]-2-oxoethyl]azanium;tert-butyl N-[2-[bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-2-oxoethyl]carbamate;chloromethane;3-hydroxy-2-[N-[5-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]pentyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one;pentane-1,5-diamine?

The InChIKey is HPHPEOJTVSAWAS-IDIWSIPNSA-O. The full InChI is InChI=1S/C37H60N4O7.C32H52N4O5.C31H50N2O4.C10H18Cl2N4O3.C5H14N2.C2H3N.CH3Cl/c1-23(2)16-25(32-27(42)18-36(8,9)19-28(32)43)38-12-14-41(31(46)22-40-34(47)48-35(5,6)7)15-13-39-26(17-24(3)4)33-29(44)20-37(10,11)21-30(33)45;1-20(2)13-22(29-24(37)15-31(5,6)16-25(29)38)34-9-11-36(28(41)19-33)12-10-35-23(14-21(3)4)30-26(39)17-32(7,8)18-27(30)40;1-20(2)14-22(28-24(34)16-30(5,6)17-25(28)35)32-12-10-9-11-13-33-23(15-21(3)4)29-26(36)18-31(7,8)19-27(29)37;11-5-8(17)14-1-3-16(10(19)7-13)4-2-15-9(18)6-12;6-4-2-1-3-5-7;1-2-3;1-2/h23-24,42,44H,12-22H2,1-11H3,(H,40,47);20-21,37,39H,9-19,33H2,1-8H3;20-21,34,36H,9-19H2,1-8H3;1-7,13H2,(H,14,17)(H,15,18);1-7H2;1H3;1H3/p+1/b38-25+,39-26+;34-22+,35-23+;32-22+,33-23+;;;;.

What are the key properties of acetonitrile;2-amino-N,N-bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]acetamide;[2-[bis[2-[(2-chloroacetyl)amino]ethyl]amino]-2-oxoethyl]azanium;tert-butyl N-[2-[bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-2-oxoethyl]carbamate;chloromethane;3-hydroxy-2-[N-[5-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]pentyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one;pentane-1,5-diamine?

acetonitrile;2-amino-N,N-bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]acetamide;[2-[bis[2-[(2-chloroacetyl)amino]ethyl]amino]-2-oxoethyl]azanium;tert-butyl N-[2-[bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-2-oxoethyl]carbamate;chloromethane;3-hydroxy-2-[N-[5-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]pentyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one;pentane-1,5-diamine has a molecular weight of 2268.36 g/mol, XLogP of 18.63, 52 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;2-amino-N,N-bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]acetamide;[2-[bis[2-[(2-chloroacetyl)amino]ethyl]amino]-2-oxoethyl]azanium;tert-butyl N-[2-[bis[2-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]ethyl]amino]-2-oxoethyl]carbamate;chloromethane;3-hydroxy-2-[N-[5-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-methylbutylidene]amino]pentyl]-C-(2-methylpropyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one;pentane-1,5-diamine is sourced from PubChem (CID 159536432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).