(2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide

C26H45N6O+ — CID 100927970

IUPAC(2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide
SMILESCC(C)=CCC/C(C)=C/CCC(C)/C=C/C(=O)NCCc1c[n+](CCCN=C(N)N)cn1C
InChIInChI=1S/C26H44N6O/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-14-25(33)29-17-15-24-19-32(20-31(24)5)18-8-16-30-26(27)28/h9,11,13-14,19-20,23H,6-8,10,12,15-18H2,1-5H3,(H4-,27,28,29,30,33)/p+1/b14-13+,22-11+
InChIKeyXPGMWBCFGKZYSP-VEWXJADKSA-O
MW457.69 g/mol
LogP3.30
Rot. Bonds15

About (2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide

(2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide (PubChem CID 100927970) has the molecular formula C26H45N6O+ and a molecular weight of 457.69 g/mol. Its IUPAC name is (2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide.

Molecular Properties

Compound Name(2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide
PubChem CID100927970
Molecular FormulaC26H45N6O+
Molecular Weight457.69 g/mol
Exact Mass457.36
IUPAC Name(2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide
SMILESCC(C)=CCC/C(C)=C/CCC(C)/C=C/C(=O)NCCc1c[n+](CCCN=C(N)N)cn1C
InChIInChI=1S/C26H44N6O/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-14-25(33)29-17-15-24-19-32(20-31(24)5)18-8-16-30-26(27)28/h9,11,13-14,19-20,23H,6-8,10,12,15-18H2,1-5H3,(H4-,27,28,29,30,33)/p+1/b14-13+,22-11+
InChIKeyXPGMWBCFGKZYSP-VEWXJADKSA-O
XLogP3.30
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.69
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide?
The IUPAC name of (2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide (CID 100927970) is (2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide.
What is the SMILES notation for (2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide?
The canonical SMILES for (2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide is CC(C)=CCC/C(C)=C/CCC(C)/C=C/C(=O)NCCc1c[n+](CCCN=C(N)N)cn1C.
What is the InChIKey of (2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide?
The InChIKey is XPGMWBCFGKZYSP-VEWXJADKSA-O. The full InChI is InChI=1S/C26H44N6O/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-14-25(33)29-17-15-24-19-32(20-31(24)5)18-8-16-30-26(27)28/h9,11,13-14,19-20,23H,6-8,10,12,15-18H2,1-5H3,(H4-,27,28,29,30,33)/p+1/b14-13+,22-11+.
What are the key properties of (2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide?
(2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide has a molecular weight of 457.69 g/mol, XLogP of 3.30, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-N-[2-[1-[3-(diaminomethylideneamino)propyl]-3-methylimidazol-1-ium-4-yl]ethyl]-4,8,12-trimethyltrideca-2,7,11-trienamide is sourced from PubChem (CID 100927970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).