bismuth;(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxynonadecane-1,2,3-tricarboxylate

C35H59BiN4O10S — CID 18644969

IUPACbismuth;(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxynonadecane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCCCCCC(C(=O)[O-])C(O)(CC(=O)[O-])C(=O)[O-].CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.[Bi+3]
InChIInChI=1S/C22H40O7.C13H22N4O3S.Bi/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24;1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28);4-5,9,14-15H,6-8,10H2,1-3H3;/q;;+3/p-3/b;13-9+;
InChIKeyVSUYQEGYTBUDCZ-NKXRBYANSA-K
MW936.92 g/mol
LogP1.92
Rot. Bonds30

About bismuth;(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxynonadecane-1,2,3-tricarboxylate

bismuth;(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxynonadecane-1,2,3-tricarboxylate (PubChem CID 18644969) has the molecular formula C35H59BiN4O10S and a molecular weight of 936.92 g/mol. Its IUPAC name is bismuth;(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxynonadecane-1,2,3-tricarboxylate.

Molecular Properties

Compound Namebismuth;(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxynonadecane-1,2,3-tricarboxylate
PubChem CID18644969
Molecular FormulaC35H59BiN4O10S
Molecular Weight936.92 g/mol
Exact Mass936.38
IUPAC Namebismuth;(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxynonadecane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCCCCCC(C(=O)[O-])C(O)(CC(=O)[O-])C(=O)[O-].CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.[Bi+3]
InChIInChI=1S/C22H40O7.C13H22N4O3S.Bi/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24;1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28);4-5,9,14-15H,6-8,10H2,1-3H3;/q;;+3/p-3/b;13-9+;
InChIKeyVSUYQEGYTBUDCZ-NKXRBYANSA-K
XLogP1.92
TPSA224.20 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.92
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bismuth;(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxynonadecane-1,2,3-tricarboxylate?
The IUPAC name of bismuth;(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxynonadecane-1,2,3-tricarboxylate (CID 18644969) is bismuth;(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxynonadecane-1,2,3-tricarboxylate.
What is the SMILES notation for bismuth;(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxynonadecane-1,2,3-tricarboxylate?
The canonical SMILES for bismuth;(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxynonadecane-1,2,3-tricarboxylate is CCCCCCCCCCCCCCCCC(C(=O)[O-])C(O)(CC(=O)[O-])C(=O)[O-].CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.[Bi+3].
What is the InChIKey of bismuth;(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxynonadecane-1,2,3-tricarboxylate?
The InChIKey is VSUYQEGYTBUDCZ-NKXRBYANSA-K. The full InChI is InChI=1S/C22H40O7.C13H22N4O3S.Bi/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24;1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28);4-5,9,14-15H,6-8,10H2,1-3H3;/q;;+3/p-3/b;13-9+;.
What are the key properties of bismuth;(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxynonadecane-1,2,3-tricarboxylate?
bismuth;(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxynonadecane-1,2,3-tricarboxylate has a molecular weight of 936.92 g/mol, XLogP of 1.92, 30 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bismuth;(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxynonadecane-1,2,3-tricarboxylate is sourced from PubChem (CID 18644969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).