CID 174010549

C23H42BNO2 — CID 174010549

IUPAC—
SMILES[B]CC/C=C\CCCC/C=C\CCCCC(=O)OCCCCN(CC)CC
InChIInChI=1S/C23H42BNO2/c1-3-25(4-2)21-17-18-22-27-23(26)19-15-13-11-9-7-5-6-8-10-12-14-16-20-24/h7,9,12,14H,3-6,8,10-11,13,15-22H2,1-2H3/b9-7-,14-12-
InChIKeySCRSQGVKHGNWFB-IXRMMZTMSA-N
MW375.41 g/mol
LogP5.86
Rot. Bonds19

About CID 174010549

CID 174010549 (PubChem CID 174010549) has the molecular formula C23H42BNO2 and a molecular weight of 375.41 g/mol.

Molecular Properties

Compound NameCID 174010549
PubChem CID174010549
Molecular FormulaC23H42BNO2
Molecular Weight375.41 g/mol
Exact Mass375.33
IUPAC Name—
SMILES[B]CC/C=C\CCCC/C=C\CCCCC(=O)OCCCCN(CC)CC
InChIInChI=1S/C23H42BNO2/c1-3-25(4-2)21-17-18-22-27-23(26)19-15-13-11-9-7-5-6-8-10-12-14-16-20-24/h7,9,12,14H,3-6,8,10-11,13,15-22H2,1-2H3/b9-7-,14-12-
InChIKeySCRSQGVKHGNWFB-IXRMMZTMSA-N
XLogP5.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.41
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxy-2-[[8-[(Z)-oct-5-enoxy]-8-oxooctanoyl]oxymethyl]propyl] 1-O-[(Z)-oct-5-enyl] octanedioate
CID 168955669
4-(dimethylamino)butyl (6Z,12Z)-15-sulfanylpentadeca-6,12-dienoate
CID 167093433
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658

Frequently Asked Questions

What is the IUPAC name of CID 174010549?
The IUPAC name of CID 174010549 (CID 174010549) is not available.
What is the SMILES notation for CID 174010549?
The canonical SMILES for CID 174010549 is [B]CC/C=C\CCCC/C=C\CCCCC(=O)OCCCCN(CC)CC.
What is the InChIKey of CID 174010549?
The InChIKey is SCRSQGVKHGNWFB-IXRMMZTMSA-N. The full InChI is InChI=1S/C23H42BNO2/c1-3-25(4-2)21-17-18-22-27-23(26)19-15-13-11-9-7-5-6-8-10-12-14-16-20-24/h7,9,12,14H,3-6,8,10-11,13,15-22H2,1-2H3/b9-7-,14-12-.
What are the key properties of CID 174010549?
CID 174010549 has a molecular weight of 375.41 g/mol, XLogP of 5.86, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174010549 is sourced from PubChem (CID 174010549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).