ethane;(1E,3E,7Z)-3-ethylidene-5,5-dimethyl-6-methylidene-N-penta-1,4-dien-2-ylcycloocta-1,7-dien-1-amine;propan-1-imine

C27H50N2 — CID 156811472

IUPACethane;(1E,3E,7Z)-3-ethylidene-5,5-dimethyl-6-methylidene-N-penta-1,4-dien-2-ylcycloocta-1,7-dien-1-amine;propan-1-imine
SMILESC=CCC(=C)NC1=C/C(=C/C)CC(C)(C)C(=C)/C=C\1.CC.CC.CC.[H]/N=C/CC
InChIInChI=1S/C18H25N.C3H7N.3C2H6/c1-7-9-15(4)19-17-11-10-14(3)18(5,6)13-16(8-2)12-17;1-2-3-4;3*1-2/h7-8,10-12,19H,1,3-4,9,13H2,2,5-6H3;3-4H,2H2,1H3;3*1-2H3/b11-10-,16-8-,17-12+;4-3+;;;
InChIKeyPUOTZBAQCBSPPZ-GZLLPGRBSA-N
MW402.71 g/mol
LogP9.16
Rot. Bonds5

About ethane;(1E,3E,7Z)-3-ethylidene-5,5-dimethyl-6-methylidene-N-penta-1,4-dien-2-ylcycloocta-1,7-dien-1-amine;propan-1-imine

ethane;(1E,3E,7Z)-3-ethylidene-5,5-dimethyl-6-methylidene-N-penta-1,4-dien-2-ylcycloocta-1,7-dien-1-amine;propan-1-imine (PubChem CID 156811472) has the molecular formula C27H50N2 and a molecular weight of 402.71 g/mol. Its IUPAC name is ethane;(1E,3E,7Z)-3-ethylidene-5,5-dimethyl-6-methylidene-N-penta-1,4-dien-2-ylcycloocta-1,7-dien-1-amine;propan-1-imine.

Molecular Properties

Compound Nameethane;(1E,3E,7Z)-3-ethylidene-5,5-dimethyl-6-methylidene-N-penta-1,4-dien-2-ylcycloocta-1,7-dien-1-amine;propan-1-imine
PubChem CID156811472
Molecular FormulaC27H50N2
Molecular Weight402.71 g/mol
Exact Mass402.40
IUPAC Nameethane;(1E,3E,7Z)-3-ethylidene-5,5-dimethyl-6-methylidene-N-penta-1,4-dien-2-ylcycloocta-1,7-dien-1-amine;propan-1-imine
SMILESC=CCC(=C)NC1=C/C(=C/C)CC(C)(C)C(=C)/C=C\1.CC.CC.CC.[H]/N=C/CC
InChIInChI=1S/C18H25N.C3H7N.3C2H6/c1-7-9-15(4)19-17-11-10-14(3)18(5,6)13-16(8-2)12-17;1-2-3-4;3*1-2/h7-8,10-12,19H,1,3-4,9,13H2,2,5-6H3;3-4H,2H2,1H3;3*1-2H3/b11-10-,16-8-,17-12+;4-3+;;;
InChIKeyPUOTZBAQCBSPPZ-GZLLPGRBSA-N
XLogP9.16
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(1E,3E,7Z)-3-ethylidene-5,5-dimethyl-6-methylidene-N-penta-1,4-dien-2-ylcycloocta-1,7-dien-1-amine;propan-1-imine with MolForge

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Related Compounds

(3E,5Z)-2,3-diethyl-N-methyl-2-[(3E,5Z)-octa-3,5,7-trien-4-yl]octa-3,5-dien-1-imine;N-methylprop-1-en-2-amine
CID 142330018
(2E,4E)-2-ethenyl-5-[[(3Z,6E)-6-[[5-(2-ethyl-2-methylbutyl)cycloocta-1,4,7-trien-1-yl]methyl]-3-propylnona-3,6,8-trienylidene]amino]-N-(4-methylpent-4-enyl)penta-2,4-dien-1-amine
CID 173773549

Frequently Asked Questions

What is the IUPAC name of ethane;(1E,3E,7Z)-3-ethylidene-5,5-dimethyl-6-methylidene-N-penta-1,4-dien-2-ylcycloocta-1,7-dien-1-amine;propan-1-imine?
The IUPAC name of ethane;(1E,3E,7Z)-3-ethylidene-5,5-dimethyl-6-methylidene-N-penta-1,4-dien-2-ylcycloocta-1,7-dien-1-amine;propan-1-imine (CID 156811472) is ethane;(1E,3E,7Z)-3-ethylidene-5,5-dimethyl-6-methylidene-N-penta-1,4-dien-2-ylcycloocta-1,7-dien-1-amine;propan-1-imine.
What is the SMILES notation for ethane;(1E,3E,7Z)-3-ethylidene-5,5-dimethyl-6-methylidene-N-penta-1,4-dien-2-ylcycloocta-1,7-dien-1-amine;propan-1-imine?
The canonical SMILES for ethane;(1E,3E,7Z)-3-ethylidene-5,5-dimethyl-6-methylidene-N-penta-1,4-dien-2-ylcycloocta-1,7-dien-1-amine;propan-1-imine is C=CCC(=C)NC1=C/C(=C/C)CC(C)(C)C(=C)/C=C\1.CC.CC.CC.[H]/N=C/CC.
What is the InChIKey of ethane;(1E,3E,7Z)-3-ethylidene-5,5-dimethyl-6-methylidene-N-penta-1,4-dien-2-ylcycloocta-1,7-dien-1-amine;propan-1-imine?
The InChIKey is PUOTZBAQCBSPPZ-GZLLPGRBSA-N. The full InChI is InChI=1S/C18H25N.C3H7N.3C2H6/c1-7-9-15(4)19-17-11-10-14(3)18(5,6)13-16(8-2)12-17;1-2-3-4;3*1-2/h7-8,10-12,19H,1,3-4,9,13H2,2,5-6H3;3-4H,2H2,1H3;3*1-2H3/b11-10-,16-8-,17-12+;4-3+;;;.
What are the key properties of ethane;(1E,3E,7Z)-3-ethylidene-5,5-dimethyl-6-methylidene-N-penta-1,4-dien-2-ylcycloocta-1,7-dien-1-amine;propan-1-imine?
ethane;(1E,3E,7Z)-3-ethylidene-5,5-dimethyl-6-methylidene-N-penta-1,4-dien-2-ylcycloocta-1,7-dien-1-amine;propan-1-imine has a molecular weight of 402.71 g/mol, XLogP of 9.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,3E,7Z)-3-ethylidene-5,5-dimethyl-6-methylidene-N-penta-1,4-dien-2-ylcycloocta-1,7-dien-1-amine;propan-1-imine is sourced from PubChem (CID 156811472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).