2-[3-[(4S)-2-[bis(2-hydroxyethyl)amino]-1,3,4-trihydroxypentan-3-yl]-1-(dioctylamino)octoxy]benzoic acid

C40H74N2O8 — CID 87303661

IUPAC2-[3-[(4S)-2-[bis(2-hydroxyethyl)amino]-1,3,4-trihydroxypentan-3-yl]-1-(dioctylamino)octoxy]benzoic acid
SMILESCCCCCCCCN(CCCCCCCC)C(CC(CCCCC)C(O)(C(CO)N(CCO)CCO)[C@H](C)O)Oc1ccccc1C(=O)O
InChIInChI=1S/C40H74N2O8/c1-5-8-11-13-15-20-25-42(26-21-16-14-12-9-6-2)38(50-36-24-19-18-23-35(36)39(47)48)31-34(22-17-10-7-3)40(49,33(4)46)37(32-45)41(27-29-43)28-30-44/h18-19,23-24,33-34,37-38,43-46,49H,5-17,20-22,25-32H2,1-4H3,(H,47,48)/t33-,34?,37?,38?,40?/m0/s1
InChIKeyVNDUDAUZRBWUDV-HRQOAFBRSA-N
MW711.04 g/mol
LogP6.46
Rot. Bonds33

About 2-[3-[(4S)-2-[bis(2-hydroxyethyl)amino]-1,3,4-trihydroxypentan-3-yl]-1-(dioctylamino)octoxy]benzoic acid

2-[3-[(4S)-2-[bis(2-hydroxyethyl)amino]-1,3,4-trihydroxypentan-3-yl]-1-(dioctylamino)octoxy]benzoic acid (PubChem CID 87303661) has the molecular formula C40H74N2O8 and a molecular weight of 711.04 g/mol. Its IUPAC name is 2-[3-[(4S)-2-[bis(2-hydroxyethyl)amino]-1,3,4-trihydroxypentan-3-yl]-1-(dioctylamino)octoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-[(4S)-2-[bis(2-hydroxyethyl)amino]-1,3,4-trihydroxypentan-3-yl]-1-(dioctylamino)octoxy]benzoic acid
PubChem CID87303661
Molecular FormulaC40H74N2O8
Molecular Weight711.04 g/mol
Exact Mass710.54
IUPAC Name2-[3-[(4S)-2-[bis(2-hydroxyethyl)amino]-1,3,4-trihydroxypentan-3-yl]-1-(dioctylamino)octoxy]benzoic acid
SMILESCCCCCCCCN(CCCCCCCC)C(CC(CCCCC)C(O)(C(CO)N(CCO)CCO)[C@H](C)O)Oc1ccccc1C(=O)O
InChIInChI=1S/C40H74N2O8/c1-5-8-11-13-15-20-25-42(26-21-16-14-12-9-6-2)38(50-36-24-19-18-23-35(36)39(47)48)31-34(22-17-10-7-3)40(49,33(4)46)37(32-45)41(27-29-43)28-30-44/h18-19,23-24,33-34,37-38,43-46,49H,5-17,20-22,25-32H2,1-4H3,(H,47,48)/t33-,34?,37?,38?,40?/m0/s1
InChIKeyVNDUDAUZRBWUDV-HRQOAFBRSA-N
XLogP6.46
TPSA154.16 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.04
LogP ≤ 56.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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 2-[3-[(4S)-2-[bis(2-hydroxyethyl)amino]-1,3,4-trihydroxypentan-3-yl]-1-(dioctylamino)octoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(dipentylamino)pentoxy]benzoic acid
CID 66774571
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
2-tetradecan-5-yloxybenzoic acid
CID 54162173
2-(3-hydroxyhexadecoxy)benzoic acid
CID 139706137
2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 43113670
2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid
CID 60949991
2-octan-2-yloxybenzoyl chloride
CID 76502840
2-[(2S)-octan-2-yl]oxybenzoyl chloride
CID 57274426
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
decane;phthalic acid
CID 158763790
2-butoxybenzoic acid;carbonic acid
CID 137455653

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-2-[bis(2-hydroxyethyl)amino]-1,3,4-trihydroxypentan-3-yl]-1-(dioctylamino)octoxy]benzoic acid?
The IUPAC name of 2-[3-[(4S)-2-[bis(2-hydroxyethyl)amino]-1,3,4-trihydroxypentan-3-yl]-1-(dioctylamino)octoxy]benzoic acid (CID 87303661) is 2-[3-[(4S)-2-[bis(2-hydroxyethyl)amino]-1,3,4-trihydroxypentan-3-yl]-1-(dioctylamino)octoxy]benzoic acid.
What is the SMILES notation for 2-[3-[(4S)-2-[bis(2-hydroxyethyl)amino]-1,3,4-trihydroxypentan-3-yl]-1-(dioctylamino)octoxy]benzoic acid?
The canonical SMILES for 2-[3-[(4S)-2-[bis(2-hydroxyethyl)amino]-1,3,4-trihydroxypentan-3-yl]-1-(dioctylamino)octoxy]benzoic acid is CCCCCCCCN(CCCCCCCC)C(CC(CCCCC)C(O)(C(CO)N(CCO)CCO)[C@H](C)O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[(4S)-2-[bis(2-hydroxyethyl)amino]-1,3,4-trihydroxypentan-3-yl]-1-(dioctylamino)octoxy]benzoic acid?
The InChIKey is VNDUDAUZRBWUDV-HRQOAFBRSA-N. The full InChI is InChI=1S/C40H74N2O8/c1-5-8-11-13-15-20-25-42(26-21-16-14-12-9-6-2)38(50-36-24-19-18-23-35(36)39(47)48)31-34(22-17-10-7-3)40(49,33(4)46)37(32-45)41(27-29-43)28-30-44/h18-19,23-24,33-34,37-38,43-46,49H,5-17,20-22,25-32H2,1-4H3,(H,47,48)/t33-,34?,37?,38?,40?/m0/s1.
What are the key properties of 2-[3-[(4S)-2-[bis(2-hydroxyethyl)amino]-1,3,4-trihydroxypentan-3-yl]-1-(dioctylamino)octoxy]benzoic acid?
2-[3-[(4S)-2-[bis(2-hydroxyethyl)amino]-1,3,4-trihydroxypentan-3-yl]-1-(dioctylamino)octoxy]benzoic acid has a molecular weight of 711.04 g/mol, XLogP of 6.46, 33 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S)-2-[bis(2-hydroxyethyl)amino]-1,3,4-trihydroxypentan-3-yl]-1-(dioctylamino)octoxy]benzoic acid is sourced from PubChem (CID 87303661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).