5-heptyl-2-phenylbenzenecarboximidamide;hydrochloride

C20H27ClN2 — CID 139680194

IUPAC5-heptyl-2-phenylbenzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc(CCCCCCC)ccc1-c1ccccc1
InChIInChI=1S/C20H26N2.ClH/c1-2-3-4-5-7-10-16-13-14-18(19(15-16)20(21)22)17-11-8-6-9-12-17;/h6,8-9,11-15H,2-5,7,10H2,1H3,(H3,21,22);1H
InChIKeyDDTLLXQSNJGINO-UHFFFAOYSA-N
MW330.90 g/mol
LogP5.57
Rot. Bonds8

About 5-heptyl-2-phenylbenzenecarboximidamide;hydrochloride

5-heptyl-2-phenylbenzenecarboximidamide;hydrochloride (PubChem CID 139680194) has the molecular formula C20H27ClN2 and a molecular weight of 330.90 g/mol. Its IUPAC name is 5-heptyl-2-phenylbenzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name5-heptyl-2-phenylbenzenecarboximidamide;hydrochloride
PubChem CID139680194
Molecular FormulaC20H27ClN2
Molecular Weight330.90 g/mol
Exact Mass330.19
IUPAC Name5-heptyl-2-phenylbenzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc(CCCCCCC)ccc1-c1ccccc1
InChIInChI=1S/C20H26N2.ClH/c1-2-3-4-5-7-10-16-13-14-18(19(15-16)20(21)22)17-11-8-6-9-12-17;/h6,8-9,11-15H,2-5,7,10H2,1H3,(H3,21,22);1H
InChIKeyDDTLLXQSNJGINO-UHFFFAOYSA-N
XLogP5.57
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.90
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-heptyl-2-phenylbenzenecarboximidamide;hydrochloride?
The IUPAC name of 5-heptyl-2-phenylbenzenecarboximidamide;hydrochloride (CID 139680194) is 5-heptyl-2-phenylbenzenecarboximidamide;hydrochloride.
What is the SMILES notation for 5-heptyl-2-phenylbenzenecarboximidamide;hydrochloride?
The canonical SMILES for 5-heptyl-2-phenylbenzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1cc(CCCCCCC)ccc1-c1ccccc1.
What is the InChIKey of 5-heptyl-2-phenylbenzenecarboximidamide;hydrochloride?
The InChIKey is DDTLLXQSNJGINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2.ClH/c1-2-3-4-5-7-10-16-13-14-18(19(15-16)20(21)22)17-11-8-6-9-12-17;/h6,8-9,11-15H,2-5,7,10H2,1H3,(H3,21,22);1H.
What are the key properties of 5-heptyl-2-phenylbenzenecarboximidamide;hydrochloride?
5-heptyl-2-phenylbenzenecarboximidamide;hydrochloride has a molecular weight of 330.90 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-phenylbenzenecarboximidamide;hydrochloride is sourced from PubChem (CID 139680194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).