4-(9-ethylcarbazol-3-yl)-1-phosphonatobutane-1-sulfonate

C18H19NO6PS-3 — CID 56947058

IUPAC4-(9-ethylcarbazol-3-yl)-1-phosphonatobutane-1-sulfonate
SMILESCCn1c2ccccc2c2cc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])ccc21
InChIInChI=1S/C18H22NO6PS/c1-2-19-16-8-4-3-7-14(16)15-12-13(10-11-17(15)19)6-5-9-18(26(20,21)22)27(23,24)25/h3-4,7-8,10-12,18H,2,5-6,9H2,1H3,(H2,20,21,22)(H,23,24,25)/p-3
InChIKeyZZMVEURNXXVJQQ-UHFFFAOYSA-K
MW408.39 g/mol
LogP1.92
Rot. Bonds7

About 4-(9-ethylcarbazol-3-yl)-1-phosphonatobutane-1-sulfonate

4-(9-ethylcarbazol-3-yl)-1-phosphonatobutane-1-sulfonate (PubChem CID 56947058) has the molecular formula C18H19NO6PS-3 and a molecular weight of 408.39 g/mol. Its IUPAC name is 4-(9-ethylcarbazol-3-yl)-1-phosphonatobutane-1-sulfonate.

Molecular Properties

Compound Name4-(9-ethylcarbazol-3-yl)-1-phosphonatobutane-1-sulfonate
PubChem CID56947058
Molecular FormulaC18H19NO6PS-3
Molecular Weight408.39 g/mol
Exact Mass408.07
IUPAC Name4-(9-ethylcarbazol-3-yl)-1-phosphonatobutane-1-sulfonate
SMILESCCn1c2ccccc2c2cc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])ccc21
InChIInChI=1S/C18H22NO6PS/c1-2-19-16-8-4-3-7-14(16)15-12-13(10-11-17(15)19)6-5-9-18(26(20,21)22)27(23,24)25/h3-4,7-8,10-12,18H,2,5-6,9H2,1H3,(H2,20,21,22)(H,23,24,25)/p-3
InChIKeyZZMVEURNXXVJQQ-UHFFFAOYSA-K
XLogP1.92
TPSA125.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 173007815
CID 173007815
3-(9-ethylcarbazol-3-yl)propan-1-ol
CID 117386651
9-ethyl-3-[3-(2-methylphenyl)propyl]carbazole
CID 159633776
1-(9-ethylcarbazol-3-yl)propan-2-ol
CID 117386647
N,N-bis[(9-ethylcarbazol-3-yl)methyl]ethanamine
CID 160567842
9-ethylcarbazole-3-carboxylate
CID 7148416
N-[(9-ethylcarbazol-3-yl)methyl]propan-2-amine;hydrochloride
CID 17156280
3-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-9-ethylcarbazole
CID 1378344
N-[(9-ethylcarbazol-3-yl)methyl]-2-methylpropanamide
CID 70245099
(9-ethylcarbazol-3-yl)methyl-[2-(4-fluorophenyl)ethyl]azanium
CID 2163692
3-butan-2-yl-9-ethylcarbazole
CID 23520664
9-ethyl-3-[(2,3,6-trifluorophenyl)methyl]carbazole
CID 91058956

Frequently Asked Questions

What is the IUPAC name of 4-(9-ethylcarbazol-3-yl)-1-phosphonatobutane-1-sulfonate?
The IUPAC name of 4-(9-ethylcarbazol-3-yl)-1-phosphonatobutane-1-sulfonate (CID 56947058) is 4-(9-ethylcarbazol-3-yl)-1-phosphonatobutane-1-sulfonate.
What is the SMILES notation for 4-(9-ethylcarbazol-3-yl)-1-phosphonatobutane-1-sulfonate?
The canonical SMILES for 4-(9-ethylcarbazol-3-yl)-1-phosphonatobutane-1-sulfonate is CCn1c2ccccc2c2cc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])ccc21.
What is the InChIKey of 4-(9-ethylcarbazol-3-yl)-1-phosphonatobutane-1-sulfonate?
The InChIKey is ZZMVEURNXXVJQQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H22NO6PS/c1-2-19-16-8-4-3-7-14(16)15-12-13(10-11-17(15)19)6-5-9-18(26(20,21)22)27(23,24)25/h3-4,7-8,10-12,18H,2,5-6,9H2,1H3,(H2,20,21,22)(H,23,24,25)/p-3.
What are the key properties of 4-(9-ethylcarbazol-3-yl)-1-phosphonatobutane-1-sulfonate?
4-(9-ethylcarbazol-3-yl)-1-phosphonatobutane-1-sulfonate has a molecular weight of 408.39 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-ethylcarbazol-3-yl)-1-phosphonatobutane-1-sulfonate is sourced from PubChem (CID 56947058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).