N-[(Z)-15-bromopentadec-5-enyl]-2-oxobutanamide;N-[(Z)-15-hydroxypentadec-5-enyl]-2-oxobutanamide;phosphanyl(tritio)phosphane;tetrabromomethane

C39H73Br5N2O5P2 — CID 159540574

IUPACN-[(Z)-15-bromopentadec-5-enyl]-2-oxobutanamide;N-[(Z)-15-hydroxypentadec-5-enyl]-2-oxobutanamide;phosphanyl(tritio)phosphane;tetrabromomethane
SMILESBrC(Br)(Br)Br.CCC(=O)C(=O)NCCCC/C=C\CCCCCCCCCBr.CCC(=O)C(=O)NCCCC/C=C\CCCCCCCCCO.[3H]PP
InChIInChI=1S/C19H34BrNO2.C19H35NO3.CBr4.H4P2/c1-2-18(22)19(23)21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20;1-2-18(22)19(23)20-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21;2-1(3,4)5;1-2/h7,9H,2-6,8,10-17H2,1H3,(H,21,23);6,8,21H,2-5,7,9-17H2,1H3,(H,20,23);;1-2H2/b9-7-;8-6-;;/i;;;1T
InChIKeyMEDNDYCBENSRJG-HLKLVIOBSA-N
MW1113.50 g/mol
LogP13.07
Rot. Bonds32

About N-[(Z)-15-bromopentadec-5-enyl]-2-oxobutanamide;N-[(Z)-15-hydroxypentadec-5-enyl]-2-oxobutanamide;phosphanyl(tritio)phosphane;tetrabromomethane

N-[(Z)-15-bromopentadec-5-enyl]-2-oxobutanamide;N-[(Z)-15-hydroxypentadec-5-enyl]-2-oxobutanamide;phosphanyl(tritio)phosphane;tetrabromomethane (PubChem CID 159540574) has the molecular formula C39H73Br5N2O5P2 and a molecular weight of 1113.50 g/mol. Its IUPAC name is N-[(Z)-15-bromopentadec-5-enyl]-2-oxobutanamide;N-[(Z)-15-hydroxypentadec-5-enyl]-2-oxobutanamide;phosphanyl(tritio)phosphane;tetrabromomethane.

Molecular Properties

Compound NameN-[(Z)-15-bromopentadec-5-enyl]-2-oxobutanamide;N-[(Z)-15-hydroxypentadec-5-enyl]-2-oxobutanamide;phosphanyl(tritio)phosphane;tetrabromomethane
PubChem CID159540574
Molecular FormulaC39H73Br5N2O5P2
Molecular Weight1113.50 g/mol
Exact Mass1108.10
IUPAC NameN-[(Z)-15-bromopentadec-5-enyl]-2-oxobutanamide;N-[(Z)-15-hydroxypentadec-5-enyl]-2-oxobutanamide;phosphanyl(tritio)phosphane;tetrabromomethane
SMILESBrC(Br)(Br)Br.CCC(=O)C(=O)NCCCC/C=C\CCCCCCCCCBr.CCC(=O)C(=O)NCCCC/C=C\CCCCCCCCCO.[3H]PP
InChIInChI=1S/C19H34BrNO2.C19H35NO3.CBr4.H4P2/c1-2-18(22)19(23)21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20;1-2-18(22)19(23)20-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21;2-1(3,4)5;1-2/h7,9H,2-6,8,10-17H2,1H3,(H,21,23);6,8,21H,2-5,7,9-17H2,1H3,(H,20,23);;1-2H2/b9-7-;8-6-;;/i;;;1T
InChIKeyMEDNDYCBENSRJG-HLKLVIOBSA-N
XLogP13.07
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.50
LogP ≤ 513.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-15-hydroxypentadec-5-enyl]-2-oxobutanamide
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4-bromo-N-octadec-9-enylbutanamide
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(3Z,6Z,9Z,12Z,15Z,18Z)-28-bromooctacosa-3,6,9,12,15,18-hexaene;(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaen-1-ol
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2-oxo-N-[3-(2-oxobutanoylamino)propyl]butanamide
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(Z)-12-bromododec-3-en-1-ol
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CID 89036470
2-bromo-N-[(E)-octadec-9-enyl]acetamide
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N'-(2-acetamidoethyl)-N-(5-hydroxypentyl)oxamide
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N-tetradecyloctadec-9-enamide
CID 90860718

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-15-bromopentadec-5-enyl]-2-oxobutanamide;N-[(Z)-15-hydroxypentadec-5-enyl]-2-oxobutanamide;phosphanyl(tritio)phosphane;tetrabromomethane?
The IUPAC name of N-[(Z)-15-bromopentadec-5-enyl]-2-oxobutanamide;N-[(Z)-15-hydroxypentadec-5-enyl]-2-oxobutanamide;phosphanyl(tritio)phosphane;tetrabromomethane (CID 159540574) is N-[(Z)-15-bromopentadec-5-enyl]-2-oxobutanamide;N-[(Z)-15-hydroxypentadec-5-enyl]-2-oxobutanamide;phosphanyl(tritio)phosphane;tetrabromomethane.
What is the SMILES notation for N-[(Z)-15-bromopentadec-5-enyl]-2-oxobutanamide;N-[(Z)-15-hydroxypentadec-5-enyl]-2-oxobutanamide;phosphanyl(tritio)phosphane;tetrabromomethane?
The canonical SMILES for N-[(Z)-15-bromopentadec-5-enyl]-2-oxobutanamide;N-[(Z)-15-hydroxypentadec-5-enyl]-2-oxobutanamide;phosphanyl(tritio)phosphane;tetrabromomethane is BrC(Br)(Br)Br.CCC(=O)C(=O)NCCCC/C=C\CCCCCCCCCBr.CCC(=O)C(=O)NCCCC/C=C\CCCCCCCCCO.[3H]PP.
What is the InChIKey of N-[(Z)-15-bromopentadec-5-enyl]-2-oxobutanamide;N-[(Z)-15-hydroxypentadec-5-enyl]-2-oxobutanamide;phosphanyl(tritio)phosphane;tetrabromomethane?
The InChIKey is MEDNDYCBENSRJG-HLKLVIOBSA-N. The full InChI is InChI=1S/C19H34BrNO2.C19H35NO3.CBr4.H4P2/c1-2-18(22)19(23)21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20;1-2-18(22)19(23)20-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21;2-1(3,4)5;1-2/h7,9H,2-6,8,10-17H2,1H3,(H,21,23);6,8,21H,2-5,7,9-17H2,1H3,(H,20,23);;1-2H2/b9-7-;8-6-;;/i;;;1T.
What are the key properties of N-[(Z)-15-bromopentadec-5-enyl]-2-oxobutanamide;N-[(Z)-15-hydroxypentadec-5-enyl]-2-oxobutanamide;phosphanyl(tritio)phosphane;tetrabromomethane?
N-[(Z)-15-bromopentadec-5-enyl]-2-oxobutanamide;N-[(Z)-15-hydroxypentadec-5-enyl]-2-oxobutanamide;phosphanyl(tritio)phosphane;tetrabromomethane has a molecular weight of 1113.50 g/mol, XLogP of 13.07, 32 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-15-bromopentadec-5-enyl]-2-oxobutanamide;N-[(Z)-15-hydroxypentadec-5-enyl]-2-oxobutanamide;phosphanyl(tritio)phosphane;tetrabromomethane is sourced from PubChem (CID 159540574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).