(5-imino-4,4-diphenylheptan-2-yl)-dimethylazanium chloride

C21H29ClN2 — CID 21434

IUPAC(5-imino-4,4-diphenylheptan-2-yl)-dimethylazanium chloride
SMILES[Cl-].[H]/N=C(\CC)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H28N2.ClH/c1-5-20(22)21(16-17(2)23(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17,22H,5,16H2,1-4H3;1H/b22-20+;
InChIKeyBGEVBTITMKEOII-QPNALZDCSA-N
MW344.93 g/mol
LogP0.33
Rot. Bonds7

About (5-imino-4,4-diphenylheptan-2-yl)-dimethylazanium chloride

(5-imino-4,4-diphenylheptan-2-yl)-dimethylazanium chloride (PubChem CID 21434) has the molecular formula C21H29ClN2 and a molecular weight of 344.93 g/mol. Its IUPAC name is (5-imino-4,4-diphenylheptan-2-yl)-dimethylazanium chloride.

Molecular Properties

Compound Name(5-imino-4,4-diphenylheptan-2-yl)-dimethylazanium chloride
PubChem CID21434
Molecular FormulaC21H29ClN2
Molecular Weight344.93 g/mol
Exact Mass344.20
IUPAC Name(5-imino-4,4-diphenylheptan-2-yl)-dimethylazanium chloride
SMILES[Cl-].[H]/N=C(\CC)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H28N2.ClH/c1-5-20(22)21(16-17(2)23(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17,22H,5,16H2,1-4H3;1H/b22-20+;
InChIKeyBGEVBTITMKEOII-QPNALZDCSA-N
XLogP0.33
TPSA28.29 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.93
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-imino-4,4-diphenylheptan-2-yl)-dimethylazanium chloride?
The IUPAC name of (5-imino-4,4-diphenylheptan-2-yl)-dimethylazanium chloride (CID 21434) is (5-imino-4,4-diphenylheptan-2-yl)-dimethylazanium chloride.
What is the SMILES notation for (5-imino-4,4-diphenylheptan-2-yl)-dimethylazanium chloride?
The canonical SMILES for (5-imino-4,4-diphenylheptan-2-yl)-dimethylazanium chloride is [Cl-].[H]/N=C(\CC)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of (5-imino-4,4-diphenylheptan-2-yl)-dimethylazanium chloride?
The InChIKey is BGEVBTITMKEOII-QPNALZDCSA-N. The full InChI is InChI=1S/C21H28N2.ClH/c1-5-20(22)21(16-17(2)23(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17,22H,5,16H2,1-4H3;1H/b22-20+;.
What are the key properties of (5-imino-4,4-diphenylheptan-2-yl)-dimethylazanium chloride?
(5-imino-4,4-diphenylheptan-2-yl)-dimethylazanium chloride has a molecular weight of 344.93 g/mol, XLogP of 0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-imino-4,4-diphenylheptan-2-yl)-dimethylazanium chloride is sourced from PubChem (CID 21434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).