9-[4-(dimethylamino)butoxy]heptadecanedioic acid;9-[4-(dimethylamino)butoxy]heptadecanedioyl dichloride

C46H88Cl2N2O8 — CID 167601961

IUPAC9-[4-(dimethylamino)butoxy]heptadecanedioic acid;9-[4-(dimethylamino)butoxy]heptadecanedioyl dichloride
SMILESCN(C)CCCCOC(CCCCCCCC(=O)Cl)CCCCCCCC(=O)Cl.CN(C)CCCCOC(CCCCCCCC(=O)O)CCCCCCCC(=O)O
InChIInChI=1S/C23H43Cl2NO3.C23H45NO5/c1-26(2)19-13-14-20-29-21(15-9-5-3-7-11-17-22(24)27)16-10-6-4-8-12-18-23(25)28;1-24(2)19-13-14-20-29-21(15-9-5-3-7-11-17-22(25)26)16-10-6-4-8-12-18-23(27)28/h21H,3-20H2,1-2H3;21H,3-20H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyJWBCDRMWJOUQNZ-UHFFFAOYSA-N
MW868.12 g/mol
LogP12.05
Rot. Bonds44

About 9-[4-(dimethylamino)butoxy]heptadecanedioic acid;9-[4-(dimethylamino)butoxy]heptadecanedioyl dichloride

9-[4-(dimethylamino)butoxy]heptadecanedioic acid;9-[4-(dimethylamino)butoxy]heptadecanedioyl dichloride (PubChem CID 167601961) has the molecular formula C46H88Cl2N2O8 and a molecular weight of 868.12 g/mol. Its IUPAC name is 9-[4-(dimethylamino)butoxy]heptadecanedioic acid;9-[4-(dimethylamino)butoxy]heptadecanedioyl dichloride.

Molecular Properties

Compound Name9-[4-(dimethylamino)butoxy]heptadecanedioic acid;9-[4-(dimethylamino)butoxy]heptadecanedioyl dichloride
PubChem CID167601961
Molecular FormulaC46H88Cl2N2O8
Molecular Weight868.12 g/mol
Exact Mass866.59
IUPAC Name9-[4-(dimethylamino)butoxy]heptadecanedioic acid;9-[4-(dimethylamino)butoxy]heptadecanedioyl dichloride
SMILESCN(C)CCCCOC(CCCCCCCC(=O)Cl)CCCCCCCC(=O)Cl.CN(C)CCCCOC(CCCCCCCC(=O)O)CCCCCCCC(=O)O
InChIInChI=1S/C23H43Cl2NO3.C23H45NO5/c1-26(2)19-13-14-20-29-21(15-9-5-3-7-11-17-22(24)27)16-10-6-4-8-12-18-23(25)28;1-24(2)19-13-14-20-29-21(15-9-5-3-7-11-17-22(25)26)16-10-6-4-8-12-18-23(27)28/h21H,3-20H2,1-2H3;21H,3-20H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyJWBCDRMWJOUQNZ-UHFFFAOYSA-N
XLogP12.05
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.12
LogP ≤ 512.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(dimethylamino)propoxy]undecanedioic acid;hydrochloride
CID 171629245
15-tetradecoxyoctacosanoic acid
CID 123678388
6-[1,3-bis(dimethylamino)propan-2-yloxy]hexanoic acid
CID 59853376
8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid
CID 153294077
4-pentadecan-8-yloxybutanoic acid
CID 138728813
undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate
CID 166116653
9-[4-[methyl(propan-2-yl)amino]butoxy]-2-(5-methyl-2-propan-2-ylhexyl)heptadecanedioic acid
CID 175580113
3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine
CID 140938522
N,N-dimethylicosan-1-amine;hexanoic acid
CID 174595283
4-(dimethylamino)butanoic acid;molecular chlorine
CID 174526336
(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid
CID 90008950
(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
CID 90009054

Frequently Asked Questions

What is the IUPAC name of 9-[4-(dimethylamino)butoxy]heptadecanedioic acid;9-[4-(dimethylamino)butoxy]heptadecanedioyl dichloride?
The IUPAC name of 9-[4-(dimethylamino)butoxy]heptadecanedioic acid;9-[4-(dimethylamino)butoxy]heptadecanedioyl dichloride (CID 167601961) is 9-[4-(dimethylamino)butoxy]heptadecanedioic acid;9-[4-(dimethylamino)butoxy]heptadecanedioyl dichloride.
What is the SMILES notation for 9-[4-(dimethylamino)butoxy]heptadecanedioic acid;9-[4-(dimethylamino)butoxy]heptadecanedioyl dichloride?
The canonical SMILES for 9-[4-(dimethylamino)butoxy]heptadecanedioic acid;9-[4-(dimethylamino)butoxy]heptadecanedioyl dichloride is CN(C)CCCCOC(CCCCCCCC(=O)Cl)CCCCCCCC(=O)Cl.CN(C)CCCCOC(CCCCCCCC(=O)O)CCCCCCCC(=O)O.
What is the InChIKey of 9-[4-(dimethylamino)butoxy]heptadecanedioic acid;9-[4-(dimethylamino)butoxy]heptadecanedioyl dichloride?
The InChIKey is JWBCDRMWJOUQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43Cl2NO3.C23H45NO5/c1-26(2)19-13-14-20-29-21(15-9-5-3-7-11-17-22(24)27)16-10-6-4-8-12-18-23(25)28;1-24(2)19-13-14-20-29-21(15-9-5-3-7-11-17-22(25)26)16-10-6-4-8-12-18-23(27)28/h21H,3-20H2,1-2H3;21H,3-20H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 9-[4-(dimethylamino)butoxy]heptadecanedioic acid;9-[4-(dimethylamino)butoxy]heptadecanedioyl dichloride?
9-[4-(dimethylamino)butoxy]heptadecanedioic acid;9-[4-(dimethylamino)butoxy]heptadecanedioyl dichloride has a molecular weight of 868.12 g/mol, XLogP of 12.05, 44 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(dimethylamino)butoxy]heptadecanedioic acid;9-[4-(dimethylamino)butoxy]heptadecanedioyl dichloride is sourced from PubChem (CID 167601961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).