(9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide

C43H82BrNO3 — CID 175434740

IUPAC(9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide
SMILESBr.CCCCCCCC/C=C\CCCCCCCC(=O)CC(C)(C(=O)CCCCCCC/C=C\CCCCCCCC)C(C)(N)CCO
InChIInChI=1S/C43H81NO3.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(46)39-42(3,43(4,44)37-38-45)41(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,45H,5-18,23-39,44H2,1-4H3;1H/b21-19-,22-20-;
InChIKeyBYYCSZLPYGKPMF-JDVCJPALSA-N
MW741.04 g/mol
LogP13.27
Rot. Bonds36

About (9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide

(9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide (PubChem CID 175434740) has the molecular formula C43H82BrNO3 and a molecular weight of 741.04 g/mol. Its IUPAC name is (9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide.

Molecular Properties

Compound Name(9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide
PubChem CID175434740
Molecular FormulaC43H82BrNO3
Molecular Weight741.04 g/mol
Exact Mass739.55
IUPAC Name(9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide
SMILESBr.CCCCCCCC/C=C\CCCCCCCC(=O)CC(C)(C(=O)CCCCCCC/C=C\CCCCCCCC)C(C)(N)CCO
InChIInChI=1S/C43H81NO3.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(46)39-42(3,43(4,44)37-38-45)41(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,45H,5-18,23-39,44H2,1-4H3;1H/b21-19-,22-20-;
InChIKeyBYYCSZLPYGKPMF-JDVCJPALSA-N
XLogP13.27
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.04
LogP ≤ 513.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide with MolForge

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Related Compounds

3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride
CID 173062748
(Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid
CID 162469658
19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
(Z)-4,4-diaminodocos-13-en-5-one
CID 175408915
1,1-diamino-1-(1,1-diaminoethoxy)icos-11-en-3-one
CID 90888522
2-amino-2-methyl-3-oxoicos-11-enoic acid
CID 173291281
(E)-triacont-15-ene-8,23-dione
CID 11849500
19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione
CID 54450542
(9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione
CID 174702931
(Z)-octadec-9-enamide;propan-1-ol
CID 174914657
2-amino-2-methylpropan-1-ol;(Z)-octadec-9-enoic acid
CID 6441126
(E)-nonadec-12-en-9-one
CID 15584258

Frequently Asked Questions

What is the IUPAC name of (9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide?
The IUPAC name of (9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide (CID 175434740) is (9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide.
What is the SMILES notation for (9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide?
The canonical SMILES for (9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide is Br.CCCCCCCC/C=C\CCCCCCCC(=O)CC(C)(C(=O)CCCCCCC/C=C\CCCCCCCC)C(C)(N)CCO.
What is the InChIKey of (9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide?
The InChIKey is BYYCSZLPYGKPMF-JDVCJPALSA-N. The full InChI is InChI=1S/C43H81NO3.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(46)39-42(3,43(4,44)37-38-45)41(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h19-22,45H,5-18,23-39,44H2,1-4H3;1H/b21-19-,22-20-;.
What are the key properties of (9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide?
(9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide has a molecular weight of 741.04 g/mol, XLogP of 13.27, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,29Z)-19-(2-amino-4-hydroxybutan-2-yl)-19-methyloctatriaconta-9,29-diene-18,21-dione;hydrobromide is sourced from PubChem (CID 175434740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).