N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide;ethane;N-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]sulfanylmethanamine

C42H70N6S — CID 142229540

IUPACN-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide;ethane;N-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]sulfanylmethanamine
SMILESC/C=C\C1=C(SNC)CCC=C1CC.C=C/C=C\C=C/C(=C)NC(=N/CC1CCCCC1)/N=C(\C)N(C)CCC(=C)N(C)C/C=C\C.CC
InChIInChI=1S/C28H45N5.C12H19NS.C2H6/c1-8-10-12-14-17-24(3)30-28(29-23-27-18-15-13-16-19-27)31-26(5)33(7)22-20-25(4)32(6)21-11-9-2;1-4-7-11-10(5-2)8-6-9-12(11)14-13-3;1-2/h8-12,14,17,27H,1,3-4,13,15-16,18-23H2,2,5-7H3,(H,29,30);4,7-8,13H,5-6,9H2,1-3H3;1-2H3/b11-9-,12-10-,17-14-,31-26+;7-4-;
InChIKeyBOSZUWWYWJDEKL-ZTGIEYSBSA-N
MW691.13 g/mol
LogP10.93
Rot. Bonds16

About N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide;ethane;N-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]sulfanylmethanamine

N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide;ethane;N-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]sulfanylmethanamine (PubChem CID 142229540) has the molecular formula C42H70N6S and a molecular weight of 691.13 g/mol. Its IUPAC name is N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide;ethane;N-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]sulfanylmethanamine.

Molecular Properties

Compound NameN-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide;ethane;N-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]sulfanylmethanamine
PubChem CID142229540
Molecular FormulaC42H70N6S
Molecular Weight691.13 g/mol
Exact Mass690.54
IUPAC NameN-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide;ethane;N-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]sulfanylmethanamine
SMILESC/C=C\C1=C(SNC)CCC=C1CC.C=C/C=C\C=C/C(=C)NC(=N/CC1CCCCC1)/N=C(\C)N(C)CCC(=C)N(C)C/C=C\C.CC
InChIInChI=1S/C28H45N5.C12H19NS.C2H6/c1-8-10-12-14-17-24(3)30-28(29-23-27-18-15-13-16-19-27)31-26(5)33(7)22-20-25(4)32(6)21-11-9-2;1-4-7-11-10(5-2)8-6-9-12(11)14-13-3;1-2/h8-12,14,17,27H,1,3-4,13,15-16,18-23H2,2,5-7H3,(H,29,30);4,7-8,13H,5-6,9H2,1-3H3;1-2H3/b11-9-,12-10-,17-14-,31-26+;7-4-;
InChIKeyBOSZUWWYWJDEKL-ZTGIEYSBSA-N
XLogP10.93
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.13
LogP ≤ 510.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide;ethane;N-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]sulfanylmethanamine with MolForge

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Related Compounds

1-(cyclohexa-1,5-dien-1-ylmethyl)-6-cyclohex-3-en-1-yl-4-[(2E,4Z)-6-[6-[4-(2,4-dimethylpenta-1,3-dien-3-yl)-3-ethylcyclohepta-1,3-dien-1-yl]-1,2-dihydropyridin-3-yl]hepta-2,4-dien-3-yl]-2H-1,3,5-triazine
CID 169851137
N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide
CID 142229542
2-N-(cyclohexylmethyl)-4-N,4-N-diethyl-6H-cyclohepta[d]pyrimidine-2,4-diamine
CID 142231142

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide;ethane;N-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]sulfanylmethanamine?
The IUPAC name of N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide;ethane;N-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]sulfanylmethanamine (CID 142229540) is N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide;ethane;N-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]sulfanylmethanamine.
What is the SMILES notation for N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide;ethane;N-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]sulfanylmethanamine?
The canonical SMILES for N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide;ethane;N-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]sulfanylmethanamine is C/C=C\C1=C(SNC)CCC=C1CC.C=C/C=C\C=C/C(=C)NC(=N/CC1CCCCC1)/N=C(\C)N(C)CCC(=C)N(C)C/C=C\C.CC.
What is the InChIKey of N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide;ethane;N-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]sulfanylmethanamine?
The InChIKey is BOSZUWWYWJDEKL-ZTGIEYSBSA-N. The full InChI is InChI=1S/C28H45N5.C12H19NS.C2H6/c1-8-10-12-14-17-24(3)30-28(29-23-27-18-15-13-16-19-27)31-26(5)33(7)22-20-25(4)32(6)21-11-9-2;1-4-7-11-10(5-2)8-6-9-12(11)14-13-3;1-2/h8-12,14,17,27H,1,3-4,13,15-16,18-23H2,2,5-7H3,(H,29,30);4,7-8,13H,5-6,9H2,1-3H3;1-2H3/b11-9-,12-10-,17-14-,31-26+;7-4-;.
What are the key properties of N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide;ethane;N-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]sulfanylmethanamine?
N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide;ethane;N-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]sulfanylmethanamine has a molecular weight of 691.13 g/mol, XLogP of 10.93, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(Z)-but-2-enyl]-methylamino]but-3-enyl]-N'-[N'-(cyclohexylmethyl)-N-[(3Z,5Z)-octa-1,3,5,7-tetraen-2-yl]carbamimidoyl]-N-methylethanimidamide;ethane;N-[3-ethyl-2-[(Z)-prop-1-enyl]cyclohexa-1,3-dien-1-yl]sulfanylmethanamine is sourced from PubChem (CID 142229540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).