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

C45H99N5O3+2 — CID 158400986

IUPAC3,3-dibutylheptanoic acid;3-[3,3-dibutylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine
SMILESCCCCC(CCCC)(CCCC)CC(=O)N(CCC[NH+](C)C)CCC[NH+](C)C.CCCCC(CCCC)(CCCC)CC(=O)O.CN(C)CCCN
InChIInChI=1S/C25H53N3O.C15H30O2.C5H14N2/c1-8-11-16-25(17-12-9-2,18-13-10-3)23-24(29)28(21-14-19-26(4)5)22-15-20-27(6)7;1-4-7-10-15(11-8-5-2,12-9-6-3)13-14(16)17;1-7(2)5-3-4-6/h8-23H2,1-7H3;4-13H2,1-3H3,(H,16,17);3-6H2,1-2H3/p+2
InChIKeyHJUYXMVPVIQEMB-UHFFFAOYSA-P
MW758.32 g/mol
LogP7.75
Rot. Bonds33

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

3,3-dibutylheptanoic acid;3-[3,3-dibutylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine (PubChem CID 158400986) has the molecular formula C45H99N5O3+2 and a molecular weight of 758.32 g/mol. Its IUPAC name is 3,3-dibutylheptanoic acid;3-[3,3-dibutylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound Name3,3-dibutylheptanoic acid;3-[3,3-dibutylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine
PubChem CID158400986
Molecular FormulaC45H99N5O3+2
Molecular Weight758.32 g/mol
Exact Mass757.77
IUPAC Name3,3-dibutylheptanoic acid;3-[3,3-dibutylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine
SMILESCCCCC(CCCC)(CCCC)CC(=O)N(CCC[NH+](C)C)CCC[NH+](C)C.CCCCC(CCCC)(CCCC)CC(=O)O.CN(C)CCCN
InChIInChI=1S/C25H53N3O.C15H30O2.C5H14N2/c1-8-11-16-25(17-12-9-2,18-13-10-3)23-24(29)28(21-14-19-26(4)5)22-15-20-27(6)7;1-4-7-10-15(11-8-5-2,12-9-6-3)13-14(16)17;1-7(2)5-3-4-6/h8-23H2,1-7H3;4-13H2,1-3H3,(H,16,17);3-6H2,1-2H3/p+2
InChIKeyHJUYXMVPVIQEMB-UHFFFAOYSA-P
XLogP7.75
TPSA95.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.32
LogP ≤ 57.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclohexylheptanoic acid;3-[3-cyclohexylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine
CID 157422276
N-(3-aminopropyl)-N-butyl-3,3-dimethylbutanamide
CID 58848995
decanoic acid;N',N'-dimethylpropane-1,3-diamine
CID 172855493
N',N'-dimethylpropane-1,3-diamine;octanoic acid
CID 172808646
N-(3-aminopropyl)-3,3-dimethyl-N-propylbutanamide
CID 43136576
N-(5-aminopentyl)-N-butyl-3,3-dimethylbutanamide
CID 58848482
N-(3-aminopropyl)-N-butylpropanamide;ethane
CID 142121594
N',N'-dimethylpropane-1,3-diamine;docosane
CID 174425037
3-butyl-3-cyclohexyl-N,N-bis[3-(dimethylamino)propyl]heptanamide
CID 59931013
N,N-bis(3-aminopropyl)octanamide;dihydrochloride
CID 134306237
3,3-di(tridecyl)pentanedioic acid
CID 141126442
5-[2-(dimethylamino)ethyl-propylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62933573

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutylheptanoic acid;3-[3,3-dibutylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of 3,3-dibutylheptanoic acid;3-[3,3-dibutylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine (CID 158400986) is 3,3-dibutylheptanoic acid;3-[3,3-dibutylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for 3,3-dibutylheptanoic acid;3-[3,3-dibutylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for 3,3-dibutylheptanoic acid;3-[3,3-dibutylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine is CCCCC(CCCC)(CCCC)CC(=O)N(CCC[NH+](C)C)CCC[NH+](C)C.CCCCC(CCCC)(CCCC)CC(=O)O.CN(C)CCCN.
What is the InChIKey of 3,3-dibutylheptanoic acid;3-[3,3-dibutylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine?
The InChIKey is HJUYXMVPVIQEMB-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H53N3O.C15H30O2.C5H14N2/c1-8-11-16-25(17-12-9-2,18-13-10-3)23-24(29)28(21-14-19-26(4)5)22-15-20-27(6)7;1-4-7-10-15(11-8-5-2,12-9-6-3)13-14(16)17;1-7(2)5-3-4-6/h8-23H2,1-7H3;4-13H2,1-3H3,(H,16,17);3-6H2,1-2H3/p+2.
What are the key properties of 3,3-dibutylheptanoic acid;3-[3,3-dibutylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine?
3,3-dibutylheptanoic acid;3-[3,3-dibutylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine has a molecular weight of 758.32 g/mol, XLogP of 7.75, 33 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutylheptanoic acid;3-[3,3-dibutylheptanoyl-[3-(dimethylazaniumyl)propyl]amino]propyl-dimethylazanium;N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 158400986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).