5-[(E)-[3-[(E)-[5-(dimethylamino)thiophen-2-yl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylthiophen-2-amine

C18H23N6S2+ — CID 88629527

IUPAC5-[(E)-[3-[(E)-[5-(dimethylamino)thiophen-2-yl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylthiophen-2-amine
SMILESCc1n(/N=C/c2ccc(N(C)C)s2)cc[n+]1/N=C/c1ccc(N(C)C)s1
InChIInChI=1S/C18H23N6S2/c1-14-23(19-12-15-6-8-17(25-15)21(2)3)10-11-24(14)20-13-16-7-9-18(26-16)22(4)5/h6-13H,1-5H3/q+1/b19-12+,20-13+
InChIKeyBFGNPOVZRVHSSI-KVOOEGMKSA-N
MW387.56 g/mol
LogP3.10
Rot. Bonds6

About 5-[(E)-[3-[(E)-[5-(dimethylamino)thiophen-2-yl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylthiophen-2-amine

5-[(E)-[3-[(E)-[5-(dimethylamino)thiophen-2-yl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylthiophen-2-amine (PubChem CID 88629527) has the molecular formula C18H23N6S2+ and a molecular weight of 387.56 g/mol. Its IUPAC name is 5-[(E)-[3-[(E)-[5-(dimethylamino)thiophen-2-yl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylthiophen-2-amine.

Molecular Properties

Compound Name5-[(E)-[3-[(E)-[5-(dimethylamino)thiophen-2-yl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylthiophen-2-amine
PubChem CID88629527
Molecular FormulaC18H23N6S2+
Molecular Weight387.56 g/mol
Exact Mass387.14
IUPAC Name5-[(E)-[3-[(E)-[5-(dimethylamino)thiophen-2-yl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylthiophen-2-amine
SMILESCc1n(/N=C/c2ccc(N(C)C)s2)cc[n+]1/N=C/c1ccc(N(C)C)s1
InChIInChI=1S/C18H23N6S2/c1-14-23(19-12-15-6-8-17(25-15)21(2)3)10-11-24(14)20-13-16-7-9-18(26-16)22(4)5/h6-13H,1-5H3/q+1/b19-12+,20-13+
InChIKeyBFGNPOVZRVHSSI-KVOOEGMKSA-N
XLogP3.10
TPSA40.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[3-[(E)-[5-(dimethylamino)thiophen-2-yl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylthiophen-2-amine?
The IUPAC name of 5-[(E)-[3-[(E)-[5-(dimethylamino)thiophen-2-yl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylthiophen-2-amine (CID 88629527) is 5-[(E)-[3-[(E)-[5-(dimethylamino)thiophen-2-yl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylthiophen-2-amine.
What is the SMILES notation for 5-[(E)-[3-[(E)-[5-(dimethylamino)thiophen-2-yl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylthiophen-2-amine?
The canonical SMILES for 5-[(E)-[3-[(E)-[5-(dimethylamino)thiophen-2-yl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylthiophen-2-amine is Cc1n(/N=C/c2ccc(N(C)C)s2)cc[n+]1/N=C/c1ccc(N(C)C)s1.
What is the InChIKey of 5-[(E)-[3-[(E)-[5-(dimethylamino)thiophen-2-yl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylthiophen-2-amine?
The InChIKey is BFGNPOVZRVHSSI-KVOOEGMKSA-N. The full InChI is InChI=1S/C18H23N6S2/c1-14-23(19-12-15-6-8-17(25-15)21(2)3)10-11-24(14)20-13-16-7-9-18(26-16)22(4)5/h6-13H,1-5H3/q+1/b19-12+,20-13+.
What are the key properties of 5-[(E)-[3-[(E)-[5-(dimethylamino)thiophen-2-yl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylthiophen-2-amine?
5-[(E)-[3-[(E)-[5-(dimethylamino)thiophen-2-yl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylthiophen-2-amine has a molecular weight of 387.56 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[3-[(E)-[5-(dimethylamino)thiophen-2-yl]methylideneamino]-2-methylimidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylthiophen-2-amine is sourced from PubChem (CID 88629527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).