(2E,4E)-5,6-dimethyl-N-[(E)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-1-en-2-yl]hepta-2,4,6-trien-3-amine;prop-1-ene

C30H49NS — CID 143996586

IUPAC(2E,4E)-5,6-dimethyl-N-[(E)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-1-en-2-yl]hepta-2,4,6-trien-3-amine;prop-1-ene
SMILESC=C(C)/C(C)=C/C(=C\C)N/C(C)=C/SC/C=C(\C)CC/C=C(\C)CCC=C(C)C.C=CC
InChIInChI=1S/C27H43NS.C3H6/c1-10-27(19-25(8)22(4)5)28-26(9)20-29-18-17-24(7)16-12-15-23(6)14-11-13-21(2)3;1-3-2/h10,13,15,17,19-20,28H,4,11-12,14,16,18H2,1-3,5-9H3;3H,1H2,2H3/b23-15+,24-17+,25-19+,26-20+,27-10+;
InChIKeyKFVUCYLNKFVLCC-FOBOHBQVSA-N
MW455.80 g/mol
LogP10.21
Rot. Bonds13

About (2E,4E)-5,6-dimethyl-N-[(E)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-1-en-2-yl]hepta-2,4,6-trien-3-amine;prop-1-ene

(2E,4E)-5,6-dimethyl-N-[(E)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-1-en-2-yl]hepta-2,4,6-trien-3-amine;prop-1-ene (PubChem CID 143996586) has the molecular formula C30H49NS and a molecular weight of 455.80 g/mol. Its IUPAC name is (2E,4E)-5,6-dimethyl-N-[(E)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-1-en-2-yl]hepta-2,4,6-trien-3-amine;prop-1-ene.

Molecular Properties

Compound Name(2E,4E)-5,6-dimethyl-N-[(E)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-1-en-2-yl]hepta-2,4,6-trien-3-amine;prop-1-ene
PubChem CID143996586
Molecular FormulaC30H49NS
Molecular Weight455.80 g/mol
Exact Mass455.36
IUPAC Name(2E,4E)-5,6-dimethyl-N-[(E)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-1-en-2-yl]hepta-2,4,6-trien-3-amine;prop-1-ene
SMILESC=C(C)/C(C)=C/C(=C\C)N/C(C)=C/SC/C=C(\C)CC/C=C(\C)CCC=C(C)C.C=CC
InChIInChI=1S/C27H43NS.C3H6/c1-10-27(19-25(8)22(4)5)28-26(9)20-29-18-17-24(7)16-12-15-23(6)14-11-13-21(2)3;1-3-2/h10,13,15,17,19-20,28H,4,11-12,14,16,18H2,1-3,5-9H3;3H,1H2,2H3/b23-15+,24-17+,25-19+,26-20+,27-10+;
InChIKeyKFVUCYLNKFVLCC-FOBOHBQVSA-N
XLogP10.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.80
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E)-5,6-dimethyl-N-[(E)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-1-en-2-yl]hepta-2,4,6-trien-3-amine;prop-1-ene with MolForge

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Launch Full Analysis

Related Compounds

(3E,5Z)-5-[2-(6-methylsulfanylcyclohexa-1,5-dien-1-yl)ethyl]hepta-1,3,5-trien-3-amine
CID 89320796
(3E)-N-[1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-yl]hexa-1,3,5-trien-2-amine
CID 134568403
(3E)-N-[3-methyl-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbut-3-en-2-yl]hexa-1,3,5-trien-2-amine
CID 134568442
(3Z,5E,7E,9Z)-7-ethenyl-6,8-dimethyl-4-[(3Z)-2-methylpenta-1,3-dien-3-yl]-N-prop-1-en-2-ylundeca-1,3,5,7,9-pentaen-2-amine
CID 139469127
ethane;(1Z,3E)-2-N-ethyl-4,8-dimethyl-1-methylsulfanylnona-1,3,7-triene-2,5-diamine
CID 142083729
(Z)-1-cyclohexa-1,5-dien-1-yl-2-[(Z,2E)-2-ethylidenepent-3-enyl]sulfanylethenamine;ethane
CID 142092269
ethane;2-ethylcyclohexa-1,3-diene;(E,1E)-1-(3-methylidene-5-prop-1-en-2-ylthiophen-2-ylidene)-N-prop-1-en-2-ylbut-2-en-2-amine
CID 143033349
N-cyclohexa-1,5-dien-1-yl-6-methylsulfanylcyclohexa-1,5-dien-1-amine;pent-1-ene
CID 145230265
(3Z)-3-butylidene-2-ethenyl-5-ethyl-4-methyl-6-methylidenethiopyran;ethane;2-methyl-5,6-dihydro-1H-indole;propane
CID 170967373
(8E)-N-[(2E,4E)-6,6-dimethylhepta-2,4-dien-2-yl]-5-ethyl-2,7-dihydrothionin-8-amine
CID 173948841
2-methyl-N-(3-methylsulfanylpent-1-en-2-yl)cycloocta-1,4,7-trien-1-amine
CID 173975357
(2E,4Z,6E,7Z)-7-[(E)-but-1-enyl]sulfanyl-6-ethylidene-4-[(3E)-hexa-1,3-dien-3-yl]-N-methylnona-2,4,7-trien-2-amine
CID 142583792

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5,6-dimethyl-N-[(E)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-1-en-2-yl]hepta-2,4,6-trien-3-amine;prop-1-ene?
The IUPAC name of (2E,4E)-5,6-dimethyl-N-[(E)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-1-en-2-yl]hepta-2,4,6-trien-3-amine;prop-1-ene (CID 143996586) is (2E,4E)-5,6-dimethyl-N-[(E)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-1-en-2-yl]hepta-2,4,6-trien-3-amine;prop-1-ene.
What is the SMILES notation for (2E,4E)-5,6-dimethyl-N-[(E)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-1-en-2-yl]hepta-2,4,6-trien-3-amine;prop-1-ene?
The canonical SMILES for (2E,4E)-5,6-dimethyl-N-[(E)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-1-en-2-yl]hepta-2,4,6-trien-3-amine;prop-1-ene is C=C(C)/C(C)=C/C(=C\C)N/C(C)=C/SC/C=C(\C)CC/C=C(\C)CCC=C(C)C.C=CC.
What is the InChIKey of (2E,4E)-5,6-dimethyl-N-[(E)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-1-en-2-yl]hepta-2,4,6-trien-3-amine;prop-1-ene?
The InChIKey is KFVUCYLNKFVLCC-FOBOHBQVSA-N. The full InChI is InChI=1S/C27H43NS.C3H6/c1-10-27(19-25(8)22(4)5)28-26(9)20-29-18-17-24(7)16-12-15-23(6)14-11-13-21(2)3;1-3-2/h10,13,15,17,19-20,28H,4,11-12,14,16,18H2,1-3,5-9H3;3H,1H2,2H3/b23-15+,24-17+,25-19+,26-20+,27-10+;.
What are the key properties of (2E,4E)-5,6-dimethyl-N-[(E)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-1-en-2-yl]hepta-2,4,6-trien-3-amine;prop-1-ene?
(2E,4E)-5,6-dimethyl-N-[(E)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-1-en-2-yl]hepta-2,4,6-trien-3-amine;prop-1-ene has a molecular weight of 455.80 g/mol, XLogP of 10.21, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5,6-dimethyl-N-[(E)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylprop-1-en-2-yl]hepta-2,4,6-trien-3-amine;prop-1-ene is sourced from PubChem (CID 143996586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).