acetylene;ethane;ethyl-[2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-yl]azanium;4-methyl-N-prop-1-en-2-ylpenta-1,3-dien-3-amine

C39H60N3S+ — CID 142851763

IUPACacetylene;ethane;ethyl-[2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-yl]azanium;4-methyl-N-prop-1-en-2-ylpenta-1,3-dien-3-amine
SMILESC#C.C=CC(NC(=C)C)=C(C)C.CC.CC[NH2+]C1=C(SC/C=C/C=C/C=C2/N(C)C3=C(C=CCC3)C2(C)C)CCCC=C1
InChIInChI=1S/C26H36N2S.C9H15N.C2H6.C2H2/c1-5-27-22-16-9-8-10-18-24(22)29-20-14-7-6-11-19-25-26(2,3)21-15-12-13-17-23(21)28(25)4;1-6-9(7(2)3)10-8(4)5;2*1-2/h6-7,9,11-12,14-16,19,27H,5,8,10,13,17-18,20H2,1-4H3;6,10H,1,4H2,2-3,5H3;1-2H3;1-2H/p+1/b11-6+,14-7+,25-19+;;;
InChIKeyGPALEJMSMRQSDK-TXHKVMLLSA-O
MW603.00 g/mol
LogP9.69
Rot. Bonds10

About acetylene;ethane;ethyl-[2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-yl]azanium;4-methyl-N-prop-1-en-2-ylpenta-1,3-dien-3-amine

acetylene;ethane;ethyl-[2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-yl]azanium;4-methyl-N-prop-1-en-2-ylpenta-1,3-dien-3-amine (PubChem CID 142851763) has the molecular formula C39H60N3S+ and a molecular weight of 603.00 g/mol. Its IUPAC name is acetylene;ethane;ethyl-[2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-yl]azanium;4-methyl-N-prop-1-en-2-ylpenta-1,3-dien-3-amine.

Molecular Properties

Compound Nameacetylene;ethane;ethyl-[2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-yl]azanium;4-methyl-N-prop-1-en-2-ylpenta-1,3-dien-3-amine
PubChem CID142851763
Molecular FormulaC39H60N3S+
Molecular Weight603.00 g/mol
Exact Mass602.45
IUPAC Nameacetylene;ethane;ethyl-[2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-yl]azanium;4-methyl-N-prop-1-en-2-ylpenta-1,3-dien-3-amine
SMILESC#C.C=CC(NC(=C)C)=C(C)C.CC.CC[NH2+]C1=C(SC/C=C/C=C/C=C2/N(C)C3=C(C=CCC3)C2(C)C)CCCC=C1
InChIInChI=1S/C26H36N2S.C9H15N.C2H6.C2H2/c1-5-27-22-16-9-8-10-18-24(22)29-20-14-7-6-11-19-25-26(2,3)21-15-12-13-17-23(21)28(25)4;1-6-9(7(2)3)10-8(4)5;2*1-2/h6-7,9,11-12,14-16,19,27H,5,8,10,13,17-18,20H2,1-4H3;6,10H,1,4H2,2-3,5H3;1-2H3;1-2H/p+1/b11-6+,14-7+,25-19+;;;
InChIKeyGPALEJMSMRQSDK-TXHKVMLLSA-O
XLogP9.69
TPSA31.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.00
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze acetylene;ethane;ethyl-[2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-yl]azanium;4-methyl-N-prop-1-en-2-ylpenta-1,3-dien-3-amine with MolForge

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Related Compounds

7-ethenyl-5-[4-[2-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-1,2-dihydropyridin-6-yl]penta-1,2,4-trienyl]-2-[(5E,7Z,10Z)-7-[(E)-2-fluoroethenyl]-3,5,8-trimethyldodeca-2,5,7,10-tetraenyl]-4-methyl-3-propyl-7H-1,4-thiazepine
CID 176538841
acetylene;(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;(5Z,7Z)-7-ethenyl-N-methyl-N-propylnona-5,7-dien-1-amine
CID 142583791
N-ethyl-2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-amine
CID 142851764

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;ethyl-[2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-yl]azanium;4-methyl-N-prop-1-en-2-ylpenta-1,3-dien-3-amine?
The IUPAC name of acetylene;ethane;ethyl-[2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-yl]azanium;4-methyl-N-prop-1-en-2-ylpenta-1,3-dien-3-amine (CID 142851763) is acetylene;ethane;ethyl-[2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-yl]azanium;4-methyl-N-prop-1-en-2-ylpenta-1,3-dien-3-amine.
What is the SMILES notation for acetylene;ethane;ethyl-[2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-yl]azanium;4-methyl-N-prop-1-en-2-ylpenta-1,3-dien-3-amine?
The canonical SMILES for acetylene;ethane;ethyl-[2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-yl]azanium;4-methyl-N-prop-1-en-2-ylpenta-1,3-dien-3-amine is C#C.C=CC(NC(=C)C)=C(C)C.CC.CC[NH2+]C1=C(SC/C=C/C=C/C=C2/N(C)C3=C(C=CCC3)C2(C)C)CCCC=C1.
What is the InChIKey of acetylene;ethane;ethyl-[2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-yl]azanium;4-methyl-N-prop-1-en-2-ylpenta-1,3-dien-3-amine?
The InChIKey is GPALEJMSMRQSDK-TXHKVMLLSA-O. The full InChI is InChI=1S/C26H36N2S.C9H15N.C2H6.C2H2/c1-5-27-22-16-9-8-10-18-24(22)29-20-14-7-6-11-19-25-26(2,3)21-15-12-13-17-23(21)28(25)4;1-6-9(7(2)3)10-8(4)5;2*1-2/h6-7,9,11-12,14-16,19,27H,5,8,10,13,17-18,20H2,1-4H3;6,10H,1,4H2,2-3,5H3;1-2H3;1-2H/p+1/b11-6+,14-7+,25-19+;;;.
What are the key properties of acetylene;ethane;ethyl-[2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-yl]azanium;4-methyl-N-prop-1-en-2-ylpenta-1,3-dien-3-amine?
acetylene;ethane;ethyl-[2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-yl]azanium;4-methyl-N-prop-1-en-2-ylpenta-1,3-dien-3-amine has a molecular weight of 603.00 g/mol, XLogP of 9.69, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;ethyl-[2-[(2E,4E,6E)-6-(1,3,3-trimethyl-6,7-dihydroindol-2-ylidene)hexa-2,4-dienyl]sulfanylcyclohepta-1,6-dien-1-yl]azanium;4-methyl-N-prop-1-en-2-ylpenta-1,3-dien-3-amine is sourced from PubChem (CID 142851763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).