N'-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]-N'-[(2E,4Z,6Z)-5-ethenylocta-2,4,6-trienyl]-N,N-dimethylmethanediamine

C23H32N2 — CID 145346180

IUPACN'-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]-N'-[(2E,4Z,6Z)-5-ethenylocta-2,4,6-trienyl]-N,N-dimethylmethanediamine
SMILESC=CC1=CC=CC(CN(C/C=C/C=C(C=C)\C=C/C)CN(C)C)C=C1
InChIInChI=1S/C23H32N2/c1-6-12-21(7-2)13-9-10-18-25(20-24(4)5)19-23-15-11-14-22(8-3)16-17-23/h6-17,23H,2-3,18-20H2,1,4-5H3/b10-9+,12-6-,21-13-
InChIKeyRGNHUENHCFYUIF-JLLDCZEWSA-N
MW336.52 g/mol
LogP4.91
Rot. Bonds10

About N'-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]-N'-[(2E,4Z,6Z)-5-ethenylocta-2,4,6-trienyl]-N,N-dimethylmethanediamine

N'-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]-N'-[(2E,4Z,6Z)-5-ethenylocta-2,4,6-trienyl]-N,N-dimethylmethanediamine (PubChem CID 145346180) has the molecular formula C23H32N2 and a molecular weight of 336.52 g/mol. Its IUPAC name is N'-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]-N'-[(2E,4Z,6Z)-5-ethenylocta-2,4,6-trienyl]-N,N-dimethylmethanediamine.

Molecular Properties

Compound NameN'-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]-N'-[(2E,4Z,6Z)-5-ethenylocta-2,4,6-trienyl]-N,N-dimethylmethanediamine
PubChem CID145346180
Molecular FormulaC23H32N2
Molecular Weight336.52 g/mol
Exact Mass336.26
IUPAC NameN'-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]-N'-[(2E,4Z,6Z)-5-ethenylocta-2,4,6-trienyl]-N,N-dimethylmethanediamine
SMILESC=CC1=CC=CC(CN(C/C=C/C=C(C=C)\C=C/C)CN(C)C)C=C1
InChIInChI=1S/C23H32N2/c1-6-12-21(7-2)13-9-10-18-25(20-24(4)5)19-23-15-11-14-22(8-3)16-17-23/h6-17,23H,2-3,18-20H2,1,4-5H3/b10-9+,12-6-,21-13-
InChIKeyRGNHUENHCFYUIF-JLLDCZEWSA-N
XLogP4.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(2Z,4Z,6Z,8Z)-cyclonona-2,4,6,8-tetraen-1-ylidene]-N',N'-diethyl-N,N-dimethylmethanediamine
CID 13484281
1,3,5-Cycloheptatriene, 2,4-bis(diethylaminomethyl)-7,7-dimethyl-
CID 559793
1,3,5-Cycloheptatriene, 2,5-bis(diethylaminomethyl)-7,7-dimethyl-
CID 575161
3-ethylidene-N,N,1,5-tetramethyl-2,6-dihydropyridin-2-amine
CID 123291241
1,8-Dimethyl-2,3,7,8a-tetrahydro-1,8-naphthyridine
CID 123778151
(3Z)-2,5-dimethylhexa-1,3,5-triene;ethane;(2E)-2-ethyl-N,N-bis(2-methylpropyl)penta-2,4-dien-1-amine
CID 141976708
ethane;N'-ethyl-N,N-dimethyl-N'-[(E)-4-methyl-2-[(Z)-prop-1-enyl]pent-2-enyl]ethane-1,2-diamine
CID 144452266
N-(cyclohexa-1,5-dien-1-ylmethyl)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N,N'-diethylmethanediamine;ethane
CID 145107087
1,3,5-triethyl-4,7-dihydro-2H-1,3-diazepine
CID 155459680
N-[(3Z,5E,7E,9Z)-7-ethenyl-5-ethylideneundeca-1,3,7,9-tetraen-6-yl]-N'-[[[(3E)-6-ethenyl-4-methyldeca-3,6,7,9-tetraen-5-yl]-ethylamino]methyl]-N-methyl-N'-[(E)-3-methylhex-3-en-2-yl]methanediamine
CID 174306883
1,5-dimethyl-3-methylidene-9-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,5,9-triazacyclododecane
CID 142177923
N-(cyclohexa-1,5-dien-1-ylmethyl)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N,N'-diethylmethanediamine
CID 145107088

Frequently Asked Questions

What is the IUPAC name of N'-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]-N'-[(2E,4Z,6Z)-5-ethenylocta-2,4,6-trienyl]-N,N-dimethylmethanediamine?
The IUPAC name of N'-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]-N'-[(2E,4Z,6Z)-5-ethenylocta-2,4,6-trienyl]-N,N-dimethylmethanediamine (CID 145346180) is N'-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]-N'-[(2E,4Z,6Z)-5-ethenylocta-2,4,6-trienyl]-N,N-dimethylmethanediamine.
What is the SMILES notation for N'-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]-N'-[(2E,4Z,6Z)-5-ethenylocta-2,4,6-trienyl]-N,N-dimethylmethanediamine?
The canonical SMILES for N'-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]-N'-[(2E,4Z,6Z)-5-ethenylocta-2,4,6-trienyl]-N,N-dimethylmethanediamine is C=CC1=CC=CC(CN(C/C=C/C=C(C=C)\C=C/C)CN(C)C)C=C1.
What is the InChIKey of N'-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]-N'-[(2E,4Z,6Z)-5-ethenylocta-2,4,6-trienyl]-N,N-dimethylmethanediamine?
The InChIKey is RGNHUENHCFYUIF-JLLDCZEWSA-N. The full InChI is InChI=1S/C23H32N2/c1-6-12-21(7-2)13-9-10-18-25(20-24(4)5)19-23-15-11-14-22(8-3)16-17-23/h6-17,23H,2-3,18-20H2,1,4-5H3/b10-9+,12-6-,21-13-.
What are the key properties of N'-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]-N'-[(2E,4Z,6Z)-5-ethenylocta-2,4,6-trienyl]-N,N-dimethylmethanediamine?
N'-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]-N'-[(2E,4Z,6Z)-5-ethenylocta-2,4,6-trienyl]-N,N-dimethylmethanediamine has a molecular weight of 336.52 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]-N'-[(2E,4Z,6Z)-5-ethenylocta-2,4,6-trienyl]-N,N-dimethylmethanediamine is sourced from PubChem (CID 145346180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).