3-cyclohexylheptanoic acid;3-[3-cyclohexylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine

C41H87N5O3+2 — CID 157422276

IUPAC3-cyclohexylheptanoic acid;3-[3-cyclohexylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine
SMILESCCCCC(CC(=O)N(CCC[NH+](C)C)CCC[NH+](C)C)C1CCCCC1.CCCCC(CC(=O)O)C1CCCCC1.CN(C)CCCN
InChIInChI=1S/C23H47N3O.C13H24O2.C5H14N2/c1-6-7-13-22(21-14-9-8-10-15-21)20-23(27)26(18-11-16-24(2)3)19-12-17-25(4)5;1-2-3-7-12(10-13(14)15)11-8-5-4-6-9-11;1-7(2)5-3-4-6/h21-22H,6-20H2,1-5H3;11-12H,2-10H2,1H3,(H,14,15);3-6H2,1-2H3/p+2
InChIKeyQXQYACRGDMXVHM-UHFFFAOYSA-P
MW698.18 g/mol
LogP5.41
Rot. Bonds23

About 3-cyclohexylheptanoic acid;3-[3-cyclohexylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine

3-cyclohexylheptanoic acid;3-[3-cyclohexylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine (PubChem CID 157422276) has the molecular formula C41H87N5O3+2 and a molecular weight of 698.18 g/mol. Its IUPAC name is 3-cyclohexylheptanoic acid;3-[3-cyclohexylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound Name3-cyclohexylheptanoic acid;3-[3-cyclohexylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine
PubChem CID157422276
Molecular FormulaC41H87N5O3+2
Molecular Weight698.18 g/mol
Exact Mass697.68
IUPAC Name3-cyclohexylheptanoic acid;3-[3-cyclohexylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine
SMILESCCCCC(CC(=O)N(CCC[NH+](C)C)CCC[NH+](C)C)C1CCCCC1.CCCCC(CC(=O)O)C1CCCCC1.CN(C)CCCN
InChIInChI=1S/C23H47N3O.C13H24O2.C5H14N2/c1-6-7-13-22(21-14-9-8-10-15-21)20-23(27)26(18-11-16-24(2)3)19-12-17-25(4)5;1-2-3-7-12(10-13(14)15)11-8-5-4-6-9-11;1-7(2)5-3-4-6/h21-22H,6-20H2,1-5H3;11-12H,2-10H2,1H3,(H,14,15);3-6H2,1-2H3/p+2
InChIKeyQXQYACRGDMXVHM-UHFFFAOYSA-P
XLogP5.41
TPSA95.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.18
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylheptanoic acid;3-[3-cyclohexylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of 3-cyclohexylheptanoic acid;3-[3-cyclohexylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine (CID 157422276) is 3-cyclohexylheptanoic acid;3-[3-cyclohexylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for 3-cyclohexylheptanoic acid;3-[3-cyclohexylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for 3-cyclohexylheptanoic acid;3-[3-cyclohexylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine is CCCCC(CC(=O)N(CCC[NH+](C)C)CCC[NH+](C)C)C1CCCCC1.CCCCC(CC(=O)O)C1CCCCC1.CN(C)CCCN.
What is the InChIKey of 3-cyclohexylheptanoic acid;3-[3-cyclohexylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine?
The InChIKey is QXQYACRGDMXVHM-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H47N3O.C13H24O2.C5H14N2/c1-6-7-13-22(21-14-9-8-10-15-21)20-23(27)26(18-11-16-24(2)3)19-12-17-25(4)5;1-2-3-7-12(10-13(14)15)11-8-5-4-6-9-11;1-7(2)5-3-4-6/h21-22H,6-20H2,1-5H3;11-12H,2-10H2,1H3,(H,14,15);3-6H2,1-2H3/p+2.
What are the key properties of 3-cyclohexylheptanoic acid;3-[3-cyclohexylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine?
3-cyclohexylheptanoic acid;3-[3-cyclohexylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine has a molecular weight of 698.18 g/mol, XLogP of 5.41, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylheptanoic acid;3-[3-cyclohexylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 157422276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).