CID 163759485

C34H48IN2O7- — CID 163759485

IUPAC—
SMILESCCCCN(CCCC[I-](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccc2c1OCO2
InChIInChI=1S/C34H48IN2O7/c1-5-6-17-36(18-8-7-16-35(2,3)4)31(38)21-37-20-26(25-13-15-28-30(19-25)43-22-41-28)32(34(39)40)27(37)14-12-24-10-9-11-29-33(24)44-23-42-29/h9-11,13,15,19,26-27,32H,5-8,12,14,16-18,20-23H2,1-4H3,(H,39,40)/q-1/t26-,27+,32-/m1/s1
InChIKeyOPJWTXGAWGDKKF-BZNBAONSSA-N
MW723.67 g/mol
LogP1.70
Rot. Bonds15

About CID 163759485

CID 163759485 (PubChem CID 163759485) has the molecular formula C34H48IN2O7- and a molecular weight of 723.67 g/mol.

Molecular Properties

Compound NameCID 163759485
PubChem CID163759485
Molecular FormulaC34H48IN2O7-
Molecular Weight723.67 g/mol
Exact Mass723.25
IUPAC Name—
SMILESCCCCN(CCCC[I-](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccc2c1OCO2
InChIInChI=1S/C34H48IN2O7/c1-5-6-17-36(18-8-7-16-35(2,3)4)31(38)21-37-20-26(25-13-15-28-30(19-25)43-22-41-28)32(34(39)40)27(37)14-12-24-10-9-11-29-33(24)44-23-42-29/h9-11,13,15,19,26-27,32H,5-8,12,14,16-18,20-23H2,1-4H3,(H,39,40)/q-1/t26-,27+,32-/m1/s1
InChIKeyOPJWTXGAWGDKKF-BZNBAONSSA-N
XLogP1.70
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.67
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxypyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium
CID 20870173
(2S,3R,4S)-1-[2-[4-aminobutyl(butyl)amino]-2-oxoethyl]-2-[2-(1,3-benzodioxol-4-yl)ethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 58849153
4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3-phenylpropyl)pyrrolidine-3-carboxylic acid
CID 22322694
2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 20869841
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-1-[2-[butyl-(1-methylpyridin-1-ium-3-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 58848036
(2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid
CID 100918605
(2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54217040
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
CID 54087171
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 54205391
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-propylpentyl)pyrrolidine-3-carboxylic acid
CID 10289348
4-[[2-[(2S,3R,4S)-2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-carboxy-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidin-1-yl]acetyl]-butylamino]butyl-trimethylazanium;tris((2S,3R,4S)-4-(4-methoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxylic acid)
CID 159871578
(2S,3R,4S)-1-[2-[2-aminoethyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxylic acid
CID 58848530

Frequently Asked Questions

What is the IUPAC name of CID 163759485?
The IUPAC name of CID 163759485 (CID 163759485) is not available.
What is the SMILES notation for CID 163759485?
The canonical SMILES for CID 163759485 is CCCCN(CCCC[I-](C)(C)C)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CCc1cccc2c1OCO2.
What is the InChIKey of CID 163759485?
The InChIKey is OPJWTXGAWGDKKF-BZNBAONSSA-N. The full InChI is InChI=1S/C34H48IN2O7/c1-5-6-17-36(18-8-7-16-35(2,3)4)31(38)21-37-20-26(25-13-15-28-30(19-25)43-22-41-28)32(34(39)40)27(37)14-12-24-10-9-11-29-33(24)44-23-42-29/h9-11,13,15,19,26-27,32H,5-8,12,14,16-18,20-23H2,1-4H3,(H,39,40)/q-1/t26-,27+,32-/m1/s1.
What are the key properties of CID 163759485?
CID 163759485 has a molecular weight of 723.67 g/mol, XLogP of 1.70, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163759485 is sourced from PubChem (CID 163759485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).