N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine

C21H25N4+ — CID 135733528

IUPACN-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
SMILESCCn1c2ccccc2c2cc(/C=N/NC3=[NH+]CCCCC3)ccc21
InChIInChI=1S/C21H24N4/c1-2-25-19-9-6-5-8-17(19)18-14-16(11-12-20(18)25)15-23-24-21-10-4-3-7-13-22-21/h5-6,8-9,11-12,14-15H,2-4,7,10,13H2,1H3,(H,22,24)/p+1/b23-15+
InChIKeyMEEZXZYIUFRUAA-HZHRSRAPSA-O
MW333.46 g/mol
LogP2.79
Rot. Bonds3

About N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine

N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine (PubChem CID 135733528) has the molecular formula C21H25N4+ and a molecular weight of 333.46 g/mol. Its IUPAC name is N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine.

Molecular Properties

Compound NameN-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
PubChem CID135733528
Molecular FormulaC21H25N4+
Molecular Weight333.46 g/mol
Exact Mass333.21
IUPAC NameN-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
SMILESCCn1c2ccccc2c2cc(/C=N/NC3=[NH+]CCCCC3)ccc21
InChIInChI=1S/C21H24N4/c1-2-25-19-9-6-5-8-17(19)18-14-16(11-12-20(18)25)15-23-24-21-10-4-3-7-13-22-21/h5-6,8-9,11-12,14-15H,2-4,7,10,13H2,1H3,(H,22,24)/p+1/b23-15+
InChIKeyMEEZXZYIUFRUAA-HZHRSRAPSA-O
XLogP2.79
TPSA43.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.79
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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Related Compounds

4-[(2Z)-2-[(9-ethylcarbazol-3-yl)methylidene]hydrazinyl]benzenesulfonamide
CID 25353158
1-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-3-phenylurea
CID 5432015
trans-(1S,2S)-N-[(Z)-(9-ethylcarbazol-3-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6577123
N-[(9-ethylcarbazol-3-yl)methylideneamino]-3,5-dihydroxybenzamide
CID 1011382
1-(9-ethylcarbazol-3-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 781157
N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-4-iodobenzamide
CID 71554995
N-[(9-ethylcarbazol-3-yl)methylideneamino]-4-iodobenzamide
CID 78110173
4-chloro-N-[(9-ethylcarbazol-3-yl)methylideneamino]benzamide
CID 4508320
methyl 2-[(9-ethylcarbazol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23739315
3-chloro-N-[(9-ethylcarbazol-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 5172724
(Z)-1-(9-ethylcarbazol-3-yl)-N-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanimine
CID 172983137
N-[(9-ethylcarbazol-3-yl)methylideneamino]-4-(propanoylamino)benzamide
CID 1010292

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
The IUPAC name of N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine (CID 135733528) is N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine.
What is the SMILES notation for N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
The canonical SMILES for N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine is CCn1c2ccccc2c2cc(/C=N/NC3=[NH+]CCCCC3)ccc21.
What is the InChIKey of N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
The InChIKey is MEEZXZYIUFRUAA-HZHRSRAPSA-O. The full InChI is InChI=1S/C21H24N4/c1-2-25-19-9-6-5-8-17(19)18-14-16(11-12-20(18)25)15-23-24-21-10-4-3-7-13-22-21/h5-6,8-9,11-12,14-15H,2-4,7,10,13H2,1H3,(H,22,24)/p+1/b23-15+.
What are the key properties of N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine has a molecular weight of 333.46 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine is sourced from PubChem (CID 135733528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).