N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine

C15H23N4+ — CID 135957940

IUPACN-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
SMILESCN(C)c1ccc(/C=N\NC2=[NH+]CCCCC2)cc1
InChIInChI=1S/C15H22N4/c1-19(2)14-9-7-13(8-10-14)12-17-18-15-6-4-3-5-11-16-15/h7-10,12H,3-6,11H2,1-2H3,(H,16,18)/p+1/b17-12-
InChIKeyPYPGYVUQGHHCMR-ATVHPVEESA-O
MW259.38 g/mol
LogP0.73
Rot. Bonds3

About N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine

N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine (PubChem CID 135957940) has the molecular formula C15H23N4+ and a molecular weight of 259.38 g/mol. Its IUPAC name is N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine.

Molecular Properties

Compound NameN-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
PubChem CID135957940
Molecular FormulaC15H23N4+
Molecular Weight259.38 g/mol
Exact Mass259.19
IUPAC NameN-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
SMILESCN(C)c1ccc(/C=N\NC2=[NH+]CCCCC2)cc1
InChIInChI=1S/C15H22N4/c1-19(2)14-9-7-13(8-10-14)12-17-18-15-6-4-3-5-11-16-15/h7-10,12H,3-6,11H2,1-2H3,(H,16,18)/p+1/b17-12-
InChIKeyPYPGYVUQGHHCMR-ATVHPVEESA-O
XLogP0.73
TPSA41.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
The IUPAC name of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine (CID 135957940) is N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine.
What is the SMILES notation for N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
The canonical SMILES for N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine is CN(C)c1ccc(/C=N\NC2=[NH+]CCCCC2)cc1.
What is the InChIKey of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
The InChIKey is PYPGYVUQGHHCMR-ATVHPVEESA-O. The full InChI is InChI=1S/C15H22N4/c1-19(2)14-9-7-13(8-10-14)12-17-18-15-6-4-3-5-11-16-15/h7-10,12H,3-6,11H2,1-2H3,(H,16,18)/p+1/b17-12-.
What are the key properties of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine has a molecular weight of 259.38 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine is sourced from PubChem (CID 135957940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).