4-[(2E,6E,10E)-3,7-dimethyl-11-[2-(methylamino)hex-1-en-3-ylamino]dodeca-2,6,10-trienyl]sulfanyl-3-(4-methylhexa-1,5-dien-2-ylamino)-2-methylidenebutanenitrile;prop-1-ene

C36H60N4S — CID 143996624

IUPAC4-[(2E,6E,10E)-3,7-dimethyl-11-[2-(methylamino)hex-1-en-3-ylamino]dodeca-2,6,10-trienyl]sulfanyl-3-(4-methylhexa-1,5-dien-2-ylamino)-2-methylidenebutanenitrile;prop-1-ene
SMILESC=CC.C=CC(C)CC(=C)NC(CSC/C=C(\C)CC/C=C(\C)CC/C=C(\C)NC(CCC)C(=C)NC)C(=C)C#N
InChIInChI=1S/C33H54N4S.C3H6/c1-11-15-32(31(9)35-10)36-29(7)19-14-18-26(4)16-13-17-27(5)20-21-38-24-33(28(6)23-34)37-30(8)22-25(3)12-2;1-3-2/h12,16,19-20,25,32-33,35-37H,2,6,8-9,11,13-15,17-18,21-22,24H2,1,3-5,7,10H3;3H,1H2,2H3/b26-16+,27-20+,29-19+;
InChIKeyAIHLQVMEGTYWIJ-MQIUOBFTSA-N
MW580.97 g/mol
LogP9.52
Rot. Bonds22

About 4-[(2E,6E,10E)-3,7-dimethyl-11-[2-(methylamino)hex-1-en-3-ylamino]dodeca-2,6,10-trienyl]sulfanyl-3-(4-methylhexa-1,5-dien-2-ylamino)-2-methylidenebutanenitrile;prop-1-ene

4-[(2E,6E,10E)-3,7-dimethyl-11-[2-(methylamino)hex-1-en-3-ylamino]dodeca-2,6,10-trienyl]sulfanyl-3-(4-methylhexa-1,5-dien-2-ylamino)-2-methylidenebutanenitrile;prop-1-ene (PubChem CID 143996624) has the molecular formula C36H60N4S and a molecular weight of 580.97 g/mol. Its IUPAC name is 4-[(2E,6E,10E)-3,7-dimethyl-11-[2-(methylamino)hex-1-en-3-ylamino]dodeca-2,6,10-trienyl]sulfanyl-3-(4-methylhexa-1,5-dien-2-ylamino)-2-methylidenebutanenitrile;prop-1-ene.

Molecular Properties

Compound Name4-[(2E,6E,10E)-3,7-dimethyl-11-[2-(methylamino)hex-1-en-3-ylamino]dodeca-2,6,10-trienyl]sulfanyl-3-(4-methylhexa-1,5-dien-2-ylamino)-2-methylidenebutanenitrile;prop-1-ene
PubChem CID143996624
Molecular FormulaC36H60N4S
Molecular Weight580.97 g/mol
Exact Mass580.45
IUPAC Name4-[(2E,6E,10E)-3,7-dimethyl-11-[2-(methylamino)hex-1-en-3-ylamino]dodeca-2,6,10-trienyl]sulfanyl-3-(4-methylhexa-1,5-dien-2-ylamino)-2-methylidenebutanenitrile;prop-1-ene
SMILESC=CC.C=CC(C)CC(=C)NC(CSC/C=C(\C)CC/C=C(\C)CC/C=C(\C)NC(CCC)C(=C)NC)C(=C)C#N
InChIInChI=1S/C33H54N4S.C3H6/c1-11-15-32(31(9)35-10)36-29(7)19-14-18-26(4)16-13-17-27(5)20-21-38-24-33(28(6)23-34)37-30(8)22-25(3)12-2;1-3-2/h12,16,19-20,25,32-33,35-37H,2,6,8-9,11,13-15,17-18,21-22,24H2,1,3-5,7,10H3;3H,1H2,2H3/b26-16+,27-20+,29-19+;
InChIKeyAIHLQVMEGTYWIJ-MQIUOBFTSA-N
XLogP9.52
TPSA59.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.97
LogP ≤ 59.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2E,6E,10E)-3,7-dimethyl-11-[2-(methylamino)hex-1-en-3-ylamino]dodeca-2,6,10-trienyl]sulfanyl-3-(4-methylhexa-1,5-dien-2-ylamino)-2-methylidenebutanenitrile;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,6E,10E)-3,7-dimethyl-11-[2-(methylamino)hex-1-en-3-ylamino]dodeca-2,6,10-trienyl]sulfanyl-3-(4-methylhexa-1,5-dien-2-ylamino)-2-methylidenebutanenitrile;prop-1-ene?
The IUPAC name of 4-[(2E,6E,10E)-3,7-dimethyl-11-[2-(methylamino)hex-1-en-3-ylamino]dodeca-2,6,10-trienyl]sulfanyl-3-(4-methylhexa-1,5-dien-2-ylamino)-2-methylidenebutanenitrile;prop-1-ene (CID 143996624) is 4-[(2E,6E,10E)-3,7-dimethyl-11-[2-(methylamino)hex-1-en-3-ylamino]dodeca-2,6,10-trienyl]sulfanyl-3-(4-methylhexa-1,5-dien-2-ylamino)-2-methylidenebutanenitrile;prop-1-ene.
What is the SMILES notation for 4-[(2E,6E,10E)-3,7-dimethyl-11-[2-(methylamino)hex-1-en-3-ylamino]dodeca-2,6,10-trienyl]sulfanyl-3-(4-methylhexa-1,5-dien-2-ylamino)-2-methylidenebutanenitrile;prop-1-ene?
The canonical SMILES for 4-[(2E,6E,10E)-3,7-dimethyl-11-[2-(methylamino)hex-1-en-3-ylamino]dodeca-2,6,10-trienyl]sulfanyl-3-(4-methylhexa-1,5-dien-2-ylamino)-2-methylidenebutanenitrile;prop-1-ene is C=CC.C=CC(C)CC(=C)NC(CSC/C=C(\C)CC/C=C(\C)CC/C=C(\C)NC(CCC)C(=C)NC)C(=C)C#N.
What is the InChIKey of 4-[(2E,6E,10E)-3,7-dimethyl-11-[2-(methylamino)hex-1-en-3-ylamino]dodeca-2,6,10-trienyl]sulfanyl-3-(4-methylhexa-1,5-dien-2-ylamino)-2-methylidenebutanenitrile;prop-1-ene?
The InChIKey is AIHLQVMEGTYWIJ-MQIUOBFTSA-N. The full InChI is InChI=1S/C33H54N4S.C3H6/c1-11-15-32(31(9)35-10)36-29(7)19-14-18-26(4)16-13-17-27(5)20-21-38-24-33(28(6)23-34)37-30(8)22-25(3)12-2;1-3-2/h12,16,19-20,25,32-33,35-37H,2,6,8-9,11,13-15,17-18,21-22,24H2,1,3-5,7,10H3;3H,1H2,2H3/b26-16+,27-20+,29-19+;.
What are the key properties of 4-[(2E,6E,10E)-3,7-dimethyl-11-[2-(methylamino)hex-1-en-3-ylamino]dodeca-2,6,10-trienyl]sulfanyl-3-(4-methylhexa-1,5-dien-2-ylamino)-2-methylidenebutanenitrile;prop-1-ene?
4-[(2E,6E,10E)-3,7-dimethyl-11-[2-(methylamino)hex-1-en-3-ylamino]dodeca-2,6,10-trienyl]sulfanyl-3-(4-methylhexa-1,5-dien-2-ylamino)-2-methylidenebutanenitrile;prop-1-ene has a molecular weight of 580.97 g/mol, XLogP of 9.52, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,6E,10E)-3,7-dimethyl-11-[2-(methylamino)hex-1-en-3-ylamino]dodeca-2,6,10-trienyl]sulfanyl-3-(4-methylhexa-1,5-dien-2-ylamino)-2-methylidenebutanenitrile;prop-1-ene is sourced from PubChem (CID 143996624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).