(9Z,28Z)-19-amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate

C42H82N2O7S — CID 173200733

IUPAC(9Z,28Z)-19-amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(N)(CN(C)CCO)C(=O)CCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C41H78N2O3.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(45)41(42,38-43(3)36-37-44)40(46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h18-21,44H,4-17,22-38,42H2,1-3H3;1H3,(H,2,3,4)/b20-18-,21-19-;
InChIKeyOFFLTNDDHHRKIB-YIQDKWKASA-N
MW759.19 g/mol
LogP10.26
Rot. Bonds37

About (9Z,28Z)-19-amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate

(9Z,28Z)-19-amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate (PubChem CID 173200733) has the molecular formula C42H82N2O7S and a molecular weight of 759.19 g/mol. Its IUPAC name is (9Z,28Z)-19-amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate.

Molecular Properties

Compound Name(9Z,28Z)-19-amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate
PubChem CID173200733
Molecular FormulaC42H82N2O7S
Molecular Weight759.19 g/mol
Exact Mass758.58
IUPAC Name(9Z,28Z)-19-amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(N)(CN(C)CCO)C(=O)CCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C41H78N2O3.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(45)41(42,38-43(3)36-37-44)40(46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h18-21,44H,4-17,22-38,42H2,1-3H3;1H3,(H,2,3,4)/b20-18-,21-19-;
InChIKeyOFFLTNDDHHRKIB-YIQDKWKASA-N
XLogP10.26
TPSA147.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.19
LogP ≤ 510.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (9Z,28Z)-19-amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate with MolForge

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Related Compounds

(9Z,28Z)-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate
CID 175023291
19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione
CID 54450542
3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride
CID 173062748
2-[bis(2-hydroxyethyl)amino]ethanol;octadec-9-enoic acid;sulfuric acid
CID 173461101
19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
N-ethoxy-N-methylethanamine;methyl hydrogen sulfate;(Z)-octadec-9-enoic acid
CID 174888113
(Z)-4,4-diaminodocos-13-en-5-one
CID 175408915
(Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid
CID 121330534
[2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 54424817
bis[2-[2-hydroxyethyl(methyl)amino]ethyl] (E)-octadec-9-enedioate
CID 87663821
2-hydroxyethanesulfonic acid;(Z)-octadec-9-enamide
CID 174421600
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772

Frequently Asked Questions

What is the IUPAC name of (9Z,28Z)-19-amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate?
The IUPAC name of (9Z,28Z)-19-amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate (CID 173200733) is (9Z,28Z)-19-amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate.
What is the SMILES notation for (9Z,28Z)-19-amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate?
The canonical SMILES for (9Z,28Z)-19-amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate is CCCCCCCC/C=C\CCCCCCCC(=O)C(N)(CN(C)CCO)C(=O)CCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)O.
What is the InChIKey of (9Z,28Z)-19-amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate?
The InChIKey is OFFLTNDDHHRKIB-YIQDKWKASA-N. The full InChI is InChI=1S/C41H78N2O3.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39(45)41(42,38-43(3)36-37-44)40(46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h18-21,44H,4-17,22-38,42H2,1-3H3;1H3,(H,2,3,4)/b20-18-,21-19-;.
What are the key properties of (9Z,28Z)-19-amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate?
(9Z,28Z)-19-amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate has a molecular weight of 759.19 g/mol, XLogP of 10.26, 37 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,28Z)-19-amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione;methyl hydrogen sulfate is sourced from PubChem (CID 173200733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).