(4Z,6E)-6-[4-[[ethenyl(methyl)amino]methyl]cyclohepta-1,3,6-trien-1-yl]-N,N-dimethyl-3-methylideneocta-1,4,6-trien-2-amine

C22H30N2 — CID 138716208

IUPAC(4Z,6E)-6-[4-[[ethenyl(methyl)amino]methyl]cyclohepta-1,3,6-trien-1-yl]-N,N-dimethyl-3-methylideneocta-1,4,6-trien-2-amine
SMILESC=CN(C)CC1=CC=C(C(/C=C\C(=C)C(=C)N(C)C)=C/C)C=CC1
InChIInChI=1S/C22H30N2/c1-8-21(15-13-18(3)19(4)23(5)6)22-12-10-11-20(14-16-22)17-24(7)9-2/h8-10,12-16H,2-4,11,17H2,1,5-7H3/b15-13-,21-8+
InChIKeyBGAURRBDQQNMAY-KOMIDJNSSA-N
MW322.50 g/mol
LogP5.01
Rot. Bonds8

About (4Z,6E)-6-[4-[[ethenyl(methyl)amino]methyl]cyclohepta-1,3,6-trien-1-yl]-N,N-dimethyl-3-methylideneocta-1,4,6-trien-2-amine

(4Z,6E)-6-[4-[[ethenyl(methyl)amino]methyl]cyclohepta-1,3,6-trien-1-yl]-N,N-dimethyl-3-methylideneocta-1,4,6-trien-2-amine (PubChem CID 138716208) has the molecular formula C22H30N2 and a molecular weight of 322.50 g/mol. Its IUPAC name is (4Z,6E)-6-[4-[[ethenyl(methyl)amino]methyl]cyclohepta-1,3,6-trien-1-yl]-N,N-dimethyl-3-methylideneocta-1,4,6-trien-2-amine.

Molecular Properties

Compound Name(4Z,6E)-6-[4-[[ethenyl(methyl)amino]methyl]cyclohepta-1,3,6-trien-1-yl]-N,N-dimethyl-3-methylideneocta-1,4,6-trien-2-amine
PubChem CID138716208
Molecular FormulaC22H30N2
Molecular Weight322.50 g/mol
Exact Mass322.24
IUPAC Name(4Z,6E)-6-[4-[[ethenyl(methyl)amino]methyl]cyclohepta-1,3,6-trien-1-yl]-N,N-dimethyl-3-methylideneocta-1,4,6-trien-2-amine
SMILESC=CN(C)CC1=CC=C(C(/C=C\C(=C)C(=C)N(C)C)=C/C)C=CC1
InChIInChI=1S/C22H30N2/c1-8-21(15-13-18(3)19(4)23(5)6)22-12-10-11-20(14-16-22)17-24(7)9-2/h8-10,12-16H,2-4,11,17H2,1,5-7H3/b15-13-,21-8+
InChIKeyBGAURRBDQQNMAY-KOMIDJNSSA-N
XLogP5.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4Z,6E)-6-[4-[[ethenyl(methyl)amino]methyl]cyclohepta-1,3,6-trien-1-yl]-N,N-dimethyl-3-methylideneocta-1,4,6-trien-2-amine with MolForge

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Related Compounds

N-(cyclohexa-1,5-dien-1-ylmethyl)-N-methylethenamine
CID 167485874
N-methyl-N-[(2-methylcyclohexa-1,3-dien-1-yl)methyl]ethenamine
CID 146512197
N-(1,2-dihydropyridin-6-ylmethyl)-N-methylethenamine
CID 167486413
1-(chloromethyl)-4-ethenylcyclohepta-1,3,5-triene
CID 145346186
1-cyclohepta-1,3,5-trien-1-yl-N,N-dimethylmethanamine
CID 142160073
[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]amino]methanol
CID 145346185
(2E)-1-[4-(3-hydroxypropoxy)cyclohepta-1,3,6-trien-1-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one
CID 134268255
4-(3-methylidenepenta-1,4-dien-2-yl)-1-phenylcyclohepta-1,3,5-triene
CID 145350974
1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine
CID 144796412
(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide
CID 142137417
N-methyl-N-[(6-methyl-2-pyridinyl)methyl]ethenamine
CID 167486636
ethane;(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide
CID 142137416

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-6-[4-[[ethenyl(methyl)amino]methyl]cyclohepta-1,3,6-trien-1-yl]-N,N-dimethyl-3-methylideneocta-1,4,6-trien-2-amine?
The IUPAC name of (4Z,6E)-6-[4-[[ethenyl(methyl)amino]methyl]cyclohepta-1,3,6-trien-1-yl]-N,N-dimethyl-3-methylideneocta-1,4,6-trien-2-amine (CID 138716208) is (4Z,6E)-6-[4-[[ethenyl(methyl)amino]methyl]cyclohepta-1,3,6-trien-1-yl]-N,N-dimethyl-3-methylideneocta-1,4,6-trien-2-amine.
What is the SMILES notation for (4Z,6E)-6-[4-[[ethenyl(methyl)amino]methyl]cyclohepta-1,3,6-trien-1-yl]-N,N-dimethyl-3-methylideneocta-1,4,6-trien-2-amine?
The canonical SMILES for (4Z,6E)-6-[4-[[ethenyl(methyl)amino]methyl]cyclohepta-1,3,6-trien-1-yl]-N,N-dimethyl-3-methylideneocta-1,4,6-trien-2-amine is C=CN(C)CC1=CC=C(C(/C=C\C(=C)C(=C)N(C)C)=C/C)C=CC1.
What is the InChIKey of (4Z,6E)-6-[4-[[ethenyl(methyl)amino]methyl]cyclohepta-1,3,6-trien-1-yl]-N,N-dimethyl-3-methylideneocta-1,4,6-trien-2-amine?
The InChIKey is BGAURRBDQQNMAY-KOMIDJNSSA-N. The full InChI is InChI=1S/C22H30N2/c1-8-21(15-13-18(3)19(4)23(5)6)22-12-10-11-20(14-16-22)17-24(7)9-2/h8-10,12-16H,2-4,11,17H2,1,5-7H3/b15-13-,21-8+.
What are the key properties of (4Z,6E)-6-[4-[[ethenyl(methyl)amino]methyl]cyclohepta-1,3,6-trien-1-yl]-N,N-dimethyl-3-methylideneocta-1,4,6-trien-2-amine?
(4Z,6E)-6-[4-[[ethenyl(methyl)amino]methyl]cyclohepta-1,3,6-trien-1-yl]-N,N-dimethyl-3-methylideneocta-1,4,6-trien-2-amine has a molecular weight of 322.50 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-6-[4-[[ethenyl(methyl)amino]methyl]cyclohepta-1,3,6-trien-1-yl]-N,N-dimethyl-3-methylideneocta-1,4,6-trien-2-amine is sourced from PubChem (CID 138716208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).