1-N-methyl-1-N'-(2-methylpropyl)-2,7-diphenyl-2-propan-2-ylheptane-1,1-diamine;dihydrochloride

C27H44Cl2N2 — CID 88712281

IUPAC1-N-methyl-1-N'-(2-methylpropyl)-2,7-diphenyl-2-propan-2-ylheptane-1,1-diamine;dihydrochloride
SMILESCNC(NCC(C)C)C(CCCCCc1ccccc1)(c1ccccc1)C(C)C.Cl.Cl
InChIInChI=1S/C27H42N2.2ClH/c1-22(2)21-29-26(28-5)27(23(3)4,25-18-12-7-13-19-25)20-14-8-11-17-24-15-9-6-10-16-24;;/h6-7,9-10,12-13,15-16,18-19,22-23,26,28-29H,8,11,14,17,20-21H2,1-5H3;2*1H
InChIKeySGRWTTKOLXOKLA-UHFFFAOYSA-N
MW467.57 g/mol
LogP7.02
Rot. Bonds13

About 1-N-methyl-1-N'-(2-methylpropyl)-2,7-diphenyl-2-propan-2-ylheptane-1,1-diamine;dihydrochloride

1-N-methyl-1-N'-(2-methylpropyl)-2,7-diphenyl-2-propan-2-ylheptane-1,1-diamine;dihydrochloride (PubChem CID 88712281) has the molecular formula C27H44Cl2N2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-N-methyl-1-N'-(2-methylpropyl)-2,7-diphenyl-2-propan-2-ylheptane-1,1-diamine;dihydrochloride.

Molecular Properties

Compound Name1-N-methyl-1-N'-(2-methylpropyl)-2,7-diphenyl-2-propan-2-ylheptane-1,1-diamine;dihydrochloride
PubChem CID88712281
Molecular FormulaC27H44Cl2N2
Molecular Weight467.57 g/mol
Exact Mass466.29
IUPAC Name1-N-methyl-1-N'-(2-methylpropyl)-2,7-diphenyl-2-propan-2-ylheptane-1,1-diamine;dihydrochloride
SMILESCNC(NCC(C)C)C(CCCCCc1ccccc1)(c1ccccc1)C(C)C.Cl.Cl
InChIInChI=1S/C27H42N2.2ClH/c1-22(2)21-29-26(28-5)27(23(3)4,25-18-12-7-13-19-25)20-14-8-11-17-24-15-9-6-10-16-24;;/h6-7,9-10,12-13,15-16,18-19,22-23,26,28-29H,8,11,14,17,20-21H2,1-5H3;2*1H
InChIKeySGRWTTKOLXOKLA-UHFFFAOYSA-N
XLogP7.02
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-N-methyl-1-N'-(2-methylpropyl)-2,7-diphenyl-2-propan-2-ylheptane-1,1-diamine;dihydrochloride with MolForge

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Related Compounds

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1,5-diphenylpentane-1,1-diol
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CID 70500954
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CID 141301927

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N'-(2-methylpropyl)-2,7-diphenyl-2-propan-2-ylheptane-1,1-diamine;dihydrochloride?
The IUPAC name of 1-N-methyl-1-N'-(2-methylpropyl)-2,7-diphenyl-2-propan-2-ylheptane-1,1-diamine;dihydrochloride (CID 88712281) is 1-N-methyl-1-N'-(2-methylpropyl)-2,7-diphenyl-2-propan-2-ylheptane-1,1-diamine;dihydrochloride.
What is the SMILES notation for 1-N-methyl-1-N'-(2-methylpropyl)-2,7-diphenyl-2-propan-2-ylheptane-1,1-diamine;dihydrochloride?
The canonical SMILES for 1-N-methyl-1-N'-(2-methylpropyl)-2,7-diphenyl-2-propan-2-ylheptane-1,1-diamine;dihydrochloride is CNC(NCC(C)C)C(CCCCCc1ccccc1)(c1ccccc1)C(C)C.Cl.Cl.
What is the InChIKey of 1-N-methyl-1-N'-(2-methylpropyl)-2,7-diphenyl-2-propan-2-ylheptane-1,1-diamine;dihydrochloride?
The InChIKey is SGRWTTKOLXOKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2.2ClH/c1-22(2)21-29-26(28-5)27(23(3)4,25-18-12-7-13-19-25)20-14-8-11-17-24-15-9-6-10-16-24;;/h6-7,9-10,12-13,15-16,18-19,22-23,26,28-29H,8,11,14,17,20-21H2,1-5H3;2*1H.
What are the key properties of 1-N-methyl-1-N'-(2-methylpropyl)-2,7-diphenyl-2-propan-2-ylheptane-1,1-diamine;dihydrochloride?
1-N-methyl-1-N'-(2-methylpropyl)-2,7-diphenyl-2-propan-2-ylheptane-1,1-diamine;dihydrochloride has a molecular weight of 467.57 g/mol, XLogP of 7.02, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N'-(2-methylpropyl)-2,7-diphenyl-2-propan-2-ylheptane-1,1-diamine;dihydrochloride is sourced from PubChem (CID 88712281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).