[3-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]propanoylamino] benzenesulfonate

C29H29N3O6S — CID 57353096

IUPAC[3-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]propanoylamino] benzenesulfonate
SMILESO=C(CCNc1ccc(NC2CCCCC2)c2c1C(=O)c1ccccc1C2=O)NOS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H29N3O6S/c33-25(32-38-39(36,37)20-11-5-2-6-12-20)17-18-30-23-15-16-24(31-19-9-3-1-4-10-19)27-26(23)28(34)21-13-7-8-14-22(21)29(27)35/h2,5-8,11-16,19,30-31H,1,3-4,9-10,17-18H2,(H,32,33)
InChIKeyCLQIIXAXUDFBOT-UHFFFAOYSA-N
MW547.63 g/mol
LogP4.45
Rot. Bonds9

About [3-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]propanoylamino] benzenesulfonate

[3-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]propanoylamino] benzenesulfonate (PubChem CID 57353096) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is [3-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]propanoylamino] benzenesulfonate.

Molecular Properties

Compound Name[3-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]propanoylamino] benzenesulfonate
PubChem CID57353096
Molecular FormulaC29H29N3O6S
Molecular Weight547.63 g/mol
Exact Mass547.18
IUPAC Name[3-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]propanoylamino] benzenesulfonate
SMILESO=C(CCNc1ccc(NC2CCCCC2)c2c1C(=O)c1ccccc1C2=O)NOS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H29N3O6S/c33-25(32-38-39(36,37)20-11-5-2-6-12-20)17-18-30-23-15-16-24(31-19-9-3-1-4-10-19)27-26(23)28(34)21-13-7-8-14-22(21)29(27)35/h2,5-8,11-16,19,30-31H,1,3-4,9-10,17-18H2,(H,32,33)
InChIKeyCLQIIXAXUDFBOT-UHFFFAOYSA-N
XLogP4.45
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]propanoylamino] benzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228586
3-(benzenesulfonamido)-N-cyclohexylpropanamide
CID 17225810
N-[4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]cyclohexyl]acetamide
CID 154286622
3-cyclohexyl-N-[4-[4-(3-cyclohexylpropanoylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]propanamide
CID 70882663
6-chloro-1,4-bis(cyclohexylamino)anthracene-9,10-dione
CID 71355818
2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid
CID 135183133
2-cyclohexyl-N-[4-[4-[(2-cyclohexylacetyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]acetamide
CID 70882631
1-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 154315693
1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione
CID 163452997
2-[2-[[[2-(butylamino)acetyl]amino]methyl]-4-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]phenoxy]-5-methylbenzenesulfonic acid
CID 88993176
N-cycloheptyl-3-(2-propan-2-ylanilino)propanamide
CID 109031466
N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide
CID 71188680

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]propanoylamino] benzenesulfonate?
The IUPAC name of [3-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]propanoylamino] benzenesulfonate (CID 57353096) is [3-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]propanoylamino] benzenesulfonate.
What is the SMILES notation for [3-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]propanoylamino] benzenesulfonate?
The canonical SMILES for [3-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]propanoylamino] benzenesulfonate is O=C(CCNc1ccc(NC2CCCCC2)c2c1C(=O)c1ccccc1C2=O)NOS(=O)(=O)c1ccccc1.
What is the InChIKey of [3-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]propanoylamino] benzenesulfonate?
The InChIKey is CLQIIXAXUDFBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S/c33-25(32-38-39(36,37)20-11-5-2-6-12-20)17-18-30-23-15-16-24(31-19-9-3-1-4-10-19)27-26(23)28(34)21-13-7-8-14-22(21)29(27)35/h2,5-8,11-16,19,30-31H,1,3-4,9-10,17-18H2,(H,32,33).
What are the key properties of [3-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]propanoylamino] benzenesulfonate?
[3-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]propanoylamino] benzenesulfonate has a molecular weight of 547.63 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]propanoylamino] benzenesulfonate is sourced from PubChem (CID 57353096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).