3-[4-(4-anilinobuta-1,3-dienyl)-2-tert-butyl-7-imino-3-(3-sulfopropyl)chromen-5-yl]propane-1-sulfonic acid

C29H36N2O7S2 — CID 173115695

IUPAC3-[4-(4-anilinobuta-1,3-dienyl)-2-tert-butyl-7-imino-3-(3-sulfopropyl)chromen-5-yl]propane-1-sulfonic acid
SMILES[H]/N=c1/cc2oc(C(C)(C)C)c(CCCS(=O)(=O)O)c(C=CC=CNc3ccccc3)c-2c(CCCS(=O)(=O)O)c1
InChIInChI=1S/C29H36N2O7S2/c1-29(2,3)28-25(15-10-18-40(35,36)37)24(14-7-8-16-31-23-12-5-4-6-13-23)27-21(11-9-17-39(32,33)34)19-22(30)20-26(27)38-28/h4-8,12-14,16,19-20,30-31H,9-11,15,17-18H2,1-3H3,(H,32,33,34)(H,35,36,37)/b14-7?,16-8?,30-22+
InChIKeyPCCAQHISUNHIAO-CMBLKXNJSA-N
MW588.75 g/mol
LogP5.44
Rot. Bonds12

About 3-[4-(4-anilinobuta-1,3-dienyl)-2-tert-butyl-7-imino-3-(3-sulfopropyl)chromen-5-yl]propane-1-sulfonic acid

3-[4-(4-anilinobuta-1,3-dienyl)-2-tert-butyl-7-imino-3-(3-sulfopropyl)chromen-5-yl]propane-1-sulfonic acid (PubChem CID 173115695) has the molecular formula C29H36N2O7S2 and a molecular weight of 588.75 g/mol. Its IUPAC name is 3-[4-(4-anilinobuta-1,3-dienyl)-2-tert-butyl-7-imino-3-(3-sulfopropyl)chromen-5-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(4-anilinobuta-1,3-dienyl)-2-tert-butyl-7-imino-3-(3-sulfopropyl)chromen-5-yl]propane-1-sulfonic acid
PubChem CID173115695
Molecular FormulaC29H36N2O7S2
Molecular Weight588.75 g/mol
Exact Mass588.20
IUPAC Name3-[4-(4-anilinobuta-1,3-dienyl)-2-tert-butyl-7-imino-3-(3-sulfopropyl)chromen-5-yl]propane-1-sulfonic acid
SMILES[H]/N=c1/cc2oc(C(C)(C)C)c(CCCS(=O)(=O)O)c(C=CC=CNc3ccccc3)c-2c(CCCS(=O)(=O)O)c1
InChIInChI=1S/C29H36N2O7S2/c1-29(2,3)28-25(15-10-18-40(35,36)37)24(14-7-8-16-31-23-12-5-4-6-13-23)27-21(11-9-17-39(32,33)34)19-22(30)20-26(27)38-28/h4-8,12-14,16,19-20,30-31H,9-11,15,17-18H2,1-3H3,(H,32,33,34)(H,35,36,37)/b14-7?,16-8?,30-22+
InChIKeyPCCAQHISUNHIAO-CMBLKXNJSA-N
XLogP5.44
TPSA157.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-anilinobuta-1,3-dienyl)-2-tert-butyl-7-imino-3-(3-sulfopropyl)chromen-5-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-(4-anilinobuta-1,3-dienyl)-2-tert-butyl-7-imino-3-(3-sulfopropyl)chromen-5-yl]propane-1-sulfonic acid (CID 173115695) is 3-[4-(4-anilinobuta-1,3-dienyl)-2-tert-butyl-7-imino-3-(3-sulfopropyl)chromen-5-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(4-anilinobuta-1,3-dienyl)-2-tert-butyl-7-imino-3-(3-sulfopropyl)chromen-5-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(4-anilinobuta-1,3-dienyl)-2-tert-butyl-7-imino-3-(3-sulfopropyl)chromen-5-yl]propane-1-sulfonic acid is [H]/N=c1/cc2oc(C(C)(C)C)c(CCCS(=O)(=O)O)c(C=CC=CNc3ccccc3)c-2c(CCCS(=O)(=O)O)c1.
What is the InChIKey of 3-[4-(4-anilinobuta-1,3-dienyl)-2-tert-butyl-7-imino-3-(3-sulfopropyl)chromen-5-yl]propane-1-sulfonic acid?
The InChIKey is PCCAQHISUNHIAO-CMBLKXNJSA-N. The full InChI is InChI=1S/C29H36N2O7S2/c1-29(2,3)28-25(15-10-18-40(35,36)37)24(14-7-8-16-31-23-12-5-4-6-13-23)27-21(11-9-17-39(32,33)34)19-22(30)20-26(27)38-28/h4-8,12-14,16,19-20,30-31H,9-11,15,17-18H2,1-3H3,(H,32,33,34)(H,35,36,37)/b14-7?,16-8?,30-22+.
What are the key properties of 3-[4-(4-anilinobuta-1,3-dienyl)-2-tert-butyl-7-imino-3-(3-sulfopropyl)chromen-5-yl]propane-1-sulfonic acid?
3-[4-(4-anilinobuta-1,3-dienyl)-2-tert-butyl-7-imino-3-(3-sulfopropyl)chromen-5-yl]propane-1-sulfonic acid has a molecular weight of 588.75 g/mol, XLogP of 5.44, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-anilinobuta-1,3-dienyl)-2-tert-butyl-7-imino-3-(3-sulfopropyl)chromen-5-yl]propane-1-sulfonic acid is sourced from PubChem (CID 173115695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).