1-[bis(2-aminoethyl)amino]-3-[2,2-bis[[3-[bis(2-aminoethyl)amino]-2-hydroxypropoxy]methyl]butoxy]propan-2-ol;1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol

C90H190N18O12 — CID 159009092

IUPAC1-[bis(2-aminoethyl)amino]-3-[2,2-bis[[3-[bis(2-aminoethyl)amino]-2-hydroxypropoxy]methyl]butoxy]propan-2-ol;1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol
SMILESCCC(COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C)(COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C)COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C.CCC(COCC(O)CN(CCN)CCN)(COCC(O)CN(CCN)CCN)COCC(O)CN(CCN)CCN
InChIInChI=1S/C63H125N9O6.C27H65N9O6/c1-20-63(45-76-42-60(73)39-70(27-21-64-54(14)33-48(2)3)28-22-65-55(15)34-49(4)5,46-77-43-61(74)40-71(29-23-66-56(16)35-50(6)7)30-24-67-57(17)36-51(8)9)47-78-44-62(75)41-72(31-25-68-58(18)37-52(10)11)32-26-69-59(19)38-53(12)13;1-2-27(21-40-18-24(37)15-34(9-3-28)10-4-29,22-41-19-25(38)16-35(11-5-30)12-6-31)23-42-20-26(39)17-36(13-7-32)14-8-33/h48-53,60-62,73-75H,20-47H2,1-19H3;24-26,37-39H,2-23,28-33H2,1H3/b64-54+,65-55+,66-56+,67-57+,68-58+,69-59+;
InChIKeyJSHBVSFRNQVATO-ZVIKDLBNSA-N
MW1716.62 g/mol
LogP5.64
Rot. Bonds80

About 1-[bis(2-aminoethyl)amino]-3-[2,2-bis[[3-[bis(2-aminoethyl)amino]-2-hydroxypropoxy]methyl]butoxy]propan-2-ol;1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol

1-[bis(2-aminoethyl)amino]-3-[2,2-bis[[3-[bis(2-aminoethyl)amino]-2-hydroxypropoxy]methyl]butoxy]propan-2-ol;1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol (PubChem CID 159009092) has the molecular formula C90H190N18O12 and a molecular weight of 1716.62 g/mol. Its IUPAC name is 1-[bis(2-aminoethyl)amino]-3-[2,2-bis[[3-[bis(2-aminoethyl)amino]-2-hydroxypropoxy]methyl]butoxy]propan-2-ol;1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[bis(2-aminoethyl)amino]-3-[2,2-bis[[3-[bis(2-aminoethyl)amino]-2-hydroxypropoxy]methyl]butoxy]propan-2-ol;1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol
PubChem CID159009092
Molecular FormulaC90H190N18O12
Molecular Weight1716.62 g/mol
Exact Mass1715.48
IUPAC Name1-[bis(2-aminoethyl)amino]-3-[2,2-bis[[3-[bis(2-aminoethyl)amino]-2-hydroxypropoxy]methyl]butoxy]propan-2-ol;1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol
SMILESCCC(COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C)(COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C)COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C.CCC(COCC(O)CN(CCN)CCN)(COCC(O)CN(CCN)CCN)COCC(O)CN(CCN)CCN
InChIInChI=1S/C63H125N9O6.C27H65N9O6/c1-20-63(45-76-42-60(73)39-70(27-21-64-54(14)33-48(2)3)28-22-65-55(15)34-49(4)5,46-77-43-61(74)40-71(29-23-66-56(16)35-50(6)7)30-24-67-57(17)36-51(8)9)47-78-44-62(75)41-72(31-25-68-58(18)37-52(10)11)32-26-69-59(19)38-53(12)13;1-2-27(21-40-18-24(37)15-34(9-3-28)10-4-29,22-41-19-25(38)16-35(11-5-30)12-6-31)23-42-20-26(39)17-36(13-7-32)14-8-33/h48-53,60-62,73-75H,20-47H2,1-19H3;24-26,37-39H,2-23,28-33H2,1H3/b64-54+,65-55+,66-56+,67-57+,68-58+,69-59+;
InChIKeyJSHBVSFRNQVATO-ZVIKDLBNSA-N
XLogP5.64
TPSA426.48 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds80
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001716.62
LogP ≤ 55.64
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 1-[bis(2-aminoethyl)amino]-3-[2,2-bis[[3-[bis(2-aminoethyl)amino]-2-hydroxypropoxy]methyl]butoxy]propan-2-ol;1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-aminoethyl)amino]-3-[2,2-bis[[3-[bis(2-aminoethyl)amino]-2-hydroxypropoxy]methyl]butoxy]propan-2-ol;1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol?
The IUPAC name of 1-[bis(2-aminoethyl)amino]-3-[2,2-bis[[3-[bis(2-aminoethyl)amino]-2-hydroxypropoxy]methyl]butoxy]propan-2-ol;1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol (CID 159009092) is 1-[bis(2-aminoethyl)amino]-3-[2,2-bis[[3-[bis(2-aminoethyl)amino]-2-hydroxypropoxy]methyl]butoxy]propan-2-ol;1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol.
What is the SMILES notation for 1-[bis(2-aminoethyl)amino]-3-[2,2-bis[[3-[bis(2-aminoethyl)amino]-2-hydroxypropoxy]methyl]butoxy]propan-2-ol;1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol?
The canonical SMILES for 1-[bis(2-aminoethyl)amino]-3-[2,2-bis[[3-[bis(2-aminoethyl)amino]-2-hydroxypropoxy]methyl]butoxy]propan-2-ol;1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol is CCC(COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C)(COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C)COCC(O)CN(CC/N=C(\C)CC(C)C)CC/N=C(\C)CC(C)C.CCC(COCC(O)CN(CCN)CCN)(COCC(O)CN(CCN)CCN)COCC(O)CN(CCN)CCN.
What is the InChIKey of 1-[bis(2-aminoethyl)amino]-3-[2,2-bis[[3-[bis(2-aminoethyl)amino]-2-hydroxypropoxy]methyl]butoxy]propan-2-ol;1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol?
The InChIKey is JSHBVSFRNQVATO-ZVIKDLBNSA-N. The full InChI is InChI=1S/C63H125N9O6.C27H65N9O6/c1-20-63(45-76-42-60(73)39-70(27-21-64-54(14)33-48(2)3)28-22-65-55(15)34-49(4)5,46-77-43-61(74)40-71(29-23-66-56(16)35-50(6)7)30-24-67-57(17)36-51(8)9)47-78-44-62(75)41-72(31-25-68-58(18)37-52(10)11)32-26-69-59(19)38-53(12)13;1-2-27(21-40-18-24(37)15-34(9-3-28)10-4-29,22-41-19-25(38)16-35(11-5-30)12-6-31)23-42-20-26(39)17-36(13-7-32)14-8-33/h48-53,60-62,73-75H,20-47H2,1-19H3;24-26,37-39H,2-23,28-33H2,1H3/b64-54+,65-55+,66-56+,67-57+,68-58+,69-59+;.
What are the key properties of 1-[bis(2-aminoethyl)amino]-3-[2,2-bis[[3-[bis(2-aminoethyl)amino]-2-hydroxypropoxy]methyl]butoxy]propan-2-ol;1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol?
1-[bis(2-aminoethyl)amino]-3-[2,2-bis[[3-[bis(2-aminoethyl)amino]-2-hydroxypropoxy]methyl]butoxy]propan-2-ol;1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol has a molecular weight of 1716.62 g/mol, XLogP of 5.64, 80 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-aminoethyl)amino]-3-[2,2-bis[[3-[bis(2-aminoethyl)amino]-2-hydroxypropoxy]methyl]butoxy]propan-2-ol;1-[2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]butoxy]-3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]propan-2-ol is sourced from PubChem (CID 159009092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).