7-ethenyl-6-(3-ethyl-3-methylhexa-1,4,5-trienyl)-8,10-dimethyl-1,2,3,4,5,8,9,10-octahydro-1,6-diazecin-6-ium

C21H35N2+ — CID 91801903

IUPAC7-ethenyl-6-(3-ethyl-3-methylhexa-1,4,5-trienyl)-8,10-dimethyl-1,2,3,4,5,8,9,10-octahydro-1,6-diazecin-6-ium
SMILESC=C=CC(C)(C=C/[N+]1=C(\C=C)C(C)CC(C)NCCCC1)CC
InChIInChI=1S/C21H35N2/c1-7-12-21(6,9-3)13-16-23-15-11-10-14-22-19(5)17-18(4)20(23)8-2/h8,12-13,16,18-19,22H,1-2,9-11,14-15,17H2,3-6H3/q+1/b16-13?,23-20+
InChIKeyIPFPMRPVZWHAMD-MNCWIAFBSA-N
MW315.53 g/mol
LogP4.70
Rot. Bonds5

About 7-ethenyl-6-(3-ethyl-3-methylhexa-1,4,5-trienyl)-8,10-dimethyl-1,2,3,4,5,8,9,10-octahydro-1,6-diazecin-6-ium

7-ethenyl-6-(3-ethyl-3-methylhexa-1,4,5-trienyl)-8,10-dimethyl-1,2,3,4,5,8,9,10-octahydro-1,6-diazecin-6-ium (PubChem CID 91801903) has the molecular formula C21H35N2+ and a molecular weight of 315.53 g/mol. Its IUPAC name is 7-ethenyl-6-(3-ethyl-3-methylhexa-1,4,5-trienyl)-8,10-dimethyl-1,2,3,4,5,8,9,10-octahydro-1,6-diazecin-6-ium.

Molecular Properties

Compound Name7-ethenyl-6-(3-ethyl-3-methylhexa-1,4,5-trienyl)-8,10-dimethyl-1,2,3,4,5,8,9,10-octahydro-1,6-diazecin-6-ium
PubChem CID91801903
Molecular FormulaC21H35N2+
Molecular Weight315.53 g/mol
Exact Mass315.28
IUPAC Name7-ethenyl-6-(3-ethyl-3-methylhexa-1,4,5-trienyl)-8,10-dimethyl-1,2,3,4,5,8,9,10-octahydro-1,6-diazecin-6-ium
SMILESC=C=CC(C)(C=C/[N+]1=C(\C=C)C(C)CC(C)NCCCC1)CC
InChIInChI=1S/C21H35N2/c1-7-12-21(6,9-3)13-16-23-15-11-10-14-22-19(5)17-18(4)20(23)8-2/h8,12-13,16,18-19,22H,1-2,9-11,14-15,17H2,3-6H3/q+1/b16-13?,23-20+
InChIKeyIPFPMRPVZWHAMD-MNCWIAFBSA-N
XLogP4.70
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-ethenyl-6-(3-ethyl-3-methylhexa-1,4,5-trienyl)-8,10-dimethyl-1,2,3,4,5,8,9,10-octahydro-1,6-diazecin-6-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-6-(3-ethyl-3-methylhexa-1,4,5-trienyl)-8,10-dimethyl-1,2,3,4,5,8,9,10-octahydro-1,6-diazecin-6-ium?
The IUPAC name of 7-ethenyl-6-(3-ethyl-3-methylhexa-1,4,5-trienyl)-8,10-dimethyl-1,2,3,4,5,8,9,10-octahydro-1,6-diazecin-6-ium (CID 91801903) is 7-ethenyl-6-(3-ethyl-3-methylhexa-1,4,5-trienyl)-8,10-dimethyl-1,2,3,4,5,8,9,10-octahydro-1,6-diazecin-6-ium.
What is the SMILES notation for 7-ethenyl-6-(3-ethyl-3-methylhexa-1,4,5-trienyl)-8,10-dimethyl-1,2,3,4,5,8,9,10-octahydro-1,6-diazecin-6-ium?
The canonical SMILES for 7-ethenyl-6-(3-ethyl-3-methylhexa-1,4,5-trienyl)-8,10-dimethyl-1,2,3,4,5,8,9,10-octahydro-1,6-diazecin-6-ium is C=C=CC(C)(C=C/[N+]1=C(\C=C)C(C)CC(C)NCCCC1)CC.
What is the InChIKey of 7-ethenyl-6-(3-ethyl-3-methylhexa-1,4,5-trienyl)-8,10-dimethyl-1,2,3,4,5,8,9,10-octahydro-1,6-diazecin-6-ium?
The InChIKey is IPFPMRPVZWHAMD-MNCWIAFBSA-N. The full InChI is InChI=1S/C21H35N2/c1-7-12-21(6,9-3)13-16-23-15-11-10-14-22-19(5)17-18(4)20(23)8-2/h8,12-13,16,18-19,22H,1-2,9-11,14-15,17H2,3-6H3/q+1/b16-13?,23-20+.
What are the key properties of 7-ethenyl-6-(3-ethyl-3-methylhexa-1,4,5-trienyl)-8,10-dimethyl-1,2,3,4,5,8,9,10-octahydro-1,6-diazecin-6-ium?
7-ethenyl-6-(3-ethyl-3-methylhexa-1,4,5-trienyl)-8,10-dimethyl-1,2,3,4,5,8,9,10-octahydro-1,6-diazecin-6-ium has a molecular weight of 315.53 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-6-(3-ethyl-3-methylhexa-1,4,5-trienyl)-8,10-dimethyl-1,2,3,4,5,8,9,10-octahydro-1,6-diazecin-6-ium is sourced from PubChem (CID 91801903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).