[3-[(9,10-dioxoanthracen-1-yl)amino]-2-hydroxypropyl]-hexadecyl-dimethylazanium

C35H53N2O3+ — CID 102038759

IUPAC[3-[(9,10-dioxoanthracen-1-yl)amino]-2-hydroxypropyl]-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)CNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C35H52N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-37(2,3)27-28(38)26-36-32-24-20-23-31-33(32)35(40)30-22-18-17-21-29(30)34(31)39/h17-18,20-24,28,38H,4-16,19,25-27H2,1-3H3/p+1
InChIKeyJDPWQBNYQAJFIY-UHFFFAOYSA-O
MW549.82 g/mol
LogP7.79
Rot. Bonds20

About [3-[(9,10-dioxoanthracen-1-yl)amino]-2-hydroxypropyl]-hexadecyl-dimethylazanium

[3-[(9,10-dioxoanthracen-1-yl)amino]-2-hydroxypropyl]-hexadecyl-dimethylazanium (PubChem CID 102038759) has the molecular formula C35H53N2O3+ and a molecular weight of 549.82 g/mol. Its IUPAC name is [3-[(9,10-dioxoanthracen-1-yl)amino]-2-hydroxypropyl]-hexadecyl-dimethylazanium.

Molecular Properties

Compound Name[3-[(9,10-dioxoanthracen-1-yl)amino]-2-hydroxypropyl]-hexadecyl-dimethylazanium
PubChem CID102038759
Molecular FormulaC35H53N2O3+
Molecular Weight549.82 g/mol
Exact Mass549.41
IUPAC Name[3-[(9,10-dioxoanthracen-1-yl)amino]-2-hydroxypropyl]-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)CNc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C35H52N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-37(2,3)27-28(38)26-36-32-24-20-23-31-33(32)35(40)30-22-18-17-21-29(30)34(31)39/h17-18,20-24,28,38H,4-16,19,25-27H2,1-3H3/p+1
InChIKeyJDPWQBNYQAJFIY-UHFFFAOYSA-O
XLogP7.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.82
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(9,10-dioxoanthracen-1-yl)amino]-2-hydroxypropyl]-hexadecyl-dimethylazanium?
The IUPAC name of [3-[(9,10-dioxoanthracen-1-yl)amino]-2-hydroxypropyl]-hexadecyl-dimethylazanium (CID 102038759) is [3-[(9,10-dioxoanthracen-1-yl)amino]-2-hydroxypropyl]-hexadecyl-dimethylazanium.
What is the SMILES notation for [3-[(9,10-dioxoanthracen-1-yl)amino]-2-hydroxypropyl]-hexadecyl-dimethylazanium?
The canonical SMILES for [3-[(9,10-dioxoanthracen-1-yl)amino]-2-hydroxypropyl]-hexadecyl-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)CC(O)CNc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [3-[(9,10-dioxoanthracen-1-yl)amino]-2-hydroxypropyl]-hexadecyl-dimethylazanium?
The InChIKey is JDPWQBNYQAJFIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H52N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-37(2,3)27-28(38)26-36-32-24-20-23-31-33(32)35(40)30-22-18-17-21-29(30)34(31)39/h17-18,20-24,28,38H,4-16,19,25-27H2,1-3H3/p+1.
What are the key properties of [3-[(9,10-dioxoanthracen-1-yl)amino]-2-hydroxypropyl]-hexadecyl-dimethylazanium?
[3-[(9,10-dioxoanthracen-1-yl)amino]-2-hydroxypropyl]-hexadecyl-dimethylazanium has a molecular weight of 549.82 g/mol, XLogP of 7.79, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(9,10-dioxoanthracen-1-yl)amino]-2-hydroxypropyl]-hexadecyl-dimethylazanium is sourced from PubChem (CID 102038759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).