N'-[(2E,4E,6Z,8E,10Z)-7-ethyl-5-methyl-6-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]trideca-2,4,6,8,10,12-hexaen-2-yl]-N,N'-dimethylethane-1,2-diamine

C27H40N2 — CID 167028364

IUPACN'-[(2E,4E,6Z,8E,10Z)-7-ethyl-5-methyl-6-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]trideca-2,4,6,8,10,12-hexaen-2-yl]-N,N'-dimethylethane-1,2-diamine
SMILESC=C/C=C\C=C\C(CC)=C(\C=C/C=C(/C)C=C)C(/C)=C/C=C(\C)N(C)CCNC
InChIInChI=1S/C27H40N2/c1-9-12-13-14-17-26(11-3)27(18-15-16-23(4)10-2)24(5)19-20-25(6)29(8)22-21-28-7/h9-10,12-20,28H,1-2,11,21-22H2,3-8H3/b13-12-,17-14+,18-15+,23-16-,24-19+,25-20+,27-26-
InChIKeyBJEAASHQCQHIAO-HRGPDYAZSA-N
MW392.63 g/mol
LogP6.68
Rot. Bonds13

About N'-[(2E,4E,6Z,8E,10Z)-7-ethyl-5-methyl-6-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]trideca-2,4,6,8,10,12-hexaen-2-yl]-N,N'-dimethylethane-1,2-diamine

N'-[(2E,4E,6Z,8E,10Z)-7-ethyl-5-methyl-6-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]trideca-2,4,6,8,10,12-hexaen-2-yl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 167028364) has the molecular formula C27H40N2 and a molecular weight of 392.63 g/mol. Its IUPAC name is N'-[(2E,4E,6Z,8E,10Z)-7-ethyl-5-methyl-6-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]trideca-2,4,6,8,10,12-hexaen-2-yl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2E,4E,6Z,8E,10Z)-7-ethyl-5-methyl-6-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]trideca-2,4,6,8,10,12-hexaen-2-yl]-N,N'-dimethylethane-1,2-diamine
PubChem CID167028364
Molecular FormulaC27H40N2
Molecular Weight392.63 g/mol
Exact Mass392.32
IUPAC NameN'-[(2E,4E,6Z,8E,10Z)-7-ethyl-5-methyl-6-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]trideca-2,4,6,8,10,12-hexaen-2-yl]-N,N'-dimethylethane-1,2-diamine
SMILESC=C/C=C\C=C\C(CC)=C(\C=C/C=C(/C)C=C)C(/C)=C/C=C(\C)N(C)CCNC
InChIInChI=1S/C27H40N2/c1-9-12-13-14-17-26(11-3)27(18-15-16-23(4)10-2)24(5)19-20-25(6)29(8)22-21-28-7/h9-10,12-20,28H,1-2,11,21-22H2,3-8H3/b13-12-,17-14+,18-15+,23-16-,24-19+,25-20+,27-26-
InChIKeyBJEAASHQCQHIAO-HRGPDYAZSA-N
XLogP6.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.63
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N'-[(2E,4E,6Z,8E,10Z)-7-ethyl-5-methyl-6-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]trideca-2,4,6,8,10,12-hexaen-2-yl]-N,N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

N'-[(2E,4E)-5-bromohexa-2,4-dien-2-yl]-N,N'-dimethylethane-1,2-diamine;ethane
CID 145385176
(1E,3E,5E,7E,9E)-N,10-dimethyldodeca-1,3,5,7,9,11-hexaen-1-amine
CID 20710682
N'-buta-1,3-dien-2-yl-N,N'-dimethylethane-1,2-diamine;ethane;(3Z)-penta-1,3-diene
CID 143050998
(3Z)-5-ethyl-6-methylhepta-1,3,5-triene
CID 143033929
N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine
CID 142349508
(3Z,5Z)-3,4-diethylocta-1,3,5,7-tetraene;ethane
CID 162432866
3,7-dimethylnona-1,3,5,7-tetraene
CID 54076671
ethane;N'-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine
CID 143846291
(3E,5Z)-N,3-diethyl-N-methylocta-3,5,7-trienamide;fluoromethane
CID 142910031
methane;(3E,5Z,7Z)-3-methylnona-1,3,5,7-tetraene
CID 144724119
(3Z,5Z,7E)-6-methylnona-1,3,5,7-tetraene
CID 144512529
(3E,5Z)-N,N-dimethylocta-1,3,5,7-tetraen-3-amine
CID 170211366

Frequently Asked Questions

What is the IUPAC name of N'-[(2E,4E,6Z,8E,10Z)-7-ethyl-5-methyl-6-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]trideca-2,4,6,8,10,12-hexaen-2-yl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[(2E,4E,6Z,8E,10Z)-7-ethyl-5-methyl-6-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]trideca-2,4,6,8,10,12-hexaen-2-yl]-N,N'-dimethylethane-1,2-diamine (CID 167028364) is N'-[(2E,4E,6Z,8E,10Z)-7-ethyl-5-methyl-6-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]trideca-2,4,6,8,10,12-hexaen-2-yl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(2E,4E,6Z,8E,10Z)-7-ethyl-5-methyl-6-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]trideca-2,4,6,8,10,12-hexaen-2-yl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[(2E,4E,6Z,8E,10Z)-7-ethyl-5-methyl-6-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]trideca-2,4,6,8,10,12-hexaen-2-yl]-N,N'-dimethylethane-1,2-diamine is C=C/C=C\C=C\C(CC)=C(\C=C/C=C(/C)C=C)C(/C)=C/C=C(\C)N(C)CCNC.
What is the InChIKey of N'-[(2E,4E,6Z,8E,10Z)-7-ethyl-5-methyl-6-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]trideca-2,4,6,8,10,12-hexaen-2-yl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is BJEAASHQCQHIAO-HRGPDYAZSA-N. The full InChI is InChI=1S/C27H40N2/c1-9-12-13-14-17-26(11-3)27(18-15-16-23(4)10-2)24(5)19-20-25(6)29(8)22-21-28-7/h9-10,12-20,28H,1-2,11,21-22H2,3-8H3/b13-12-,17-14+,18-15+,23-16-,24-19+,25-20+,27-26-.
What are the key properties of N'-[(2E,4E,6Z,8E,10Z)-7-ethyl-5-methyl-6-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]trideca-2,4,6,8,10,12-hexaen-2-yl]-N,N'-dimethylethane-1,2-diamine?
N'-[(2E,4E,6Z,8E,10Z)-7-ethyl-5-methyl-6-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]trideca-2,4,6,8,10,12-hexaen-2-yl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 392.63 g/mol, XLogP of 6.68, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E,4E,6Z,8E,10Z)-7-ethyl-5-methyl-6-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]trideca-2,4,6,8,10,12-hexaen-2-yl]-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 167028364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).