1,4-diamino-3-formyl-9,10-dioxo-N-tridecylanthracene-2-carboxamide

C29H37N3O4 — CID 89186978

IUPAC1,4-diamino-3-formyl-9,10-dioxo-N-tridecylanthracene-2-carboxamide
SMILESCCCCCCCCCCCCCNC(=O)c1c(N)c2c(c(N)c1C=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H37N3O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-32-29(36)22-21(18-33)25(30)23-24(26(22)31)28(35)20-16-13-12-15-19(20)27(23)34/h12-13,15-16,18H,2-11,14,17,30-31H2,1H3,(H,32,36)
InChIKeyMYBOORCAHMDXSC-UHFFFAOYSA-N
MW491.63 g/mol
LogP5.48
Rot. Bonds14

About 1,4-diamino-3-formyl-9,10-dioxo-N-tridecylanthracene-2-carboxamide

1,4-diamino-3-formyl-9,10-dioxo-N-tridecylanthracene-2-carboxamide (PubChem CID 89186978) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 1,4-diamino-3-formyl-9,10-dioxo-N-tridecylanthracene-2-carboxamide.

Molecular Properties

Compound Name1,4-diamino-3-formyl-9,10-dioxo-N-tridecylanthracene-2-carboxamide
PubChem CID89186978
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name1,4-diamino-3-formyl-9,10-dioxo-N-tridecylanthracene-2-carboxamide
SMILESCCCCCCCCCCCCCNC(=O)c1c(N)c2c(c(N)c1C=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H37N3O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-32-29(36)22-21(18-33)25(30)23-24(26(22)31)28(35)20-16-13-12-15-19(20)27(23)34/h12-13,15-16,18H,2-11,14,17,30-31H2,1H3,(H,32,36)
InChIKeyMYBOORCAHMDXSC-UHFFFAOYSA-N
XLogP5.48
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-diamino-3-formyl-N-[3-(2-methoxyethoxy)propyl]-N-methyl-9,10-dioxoanthracene-2-carboxamide
CID 143039084
1-amino-4-octyl-9,10-dioxoanthracene-2-sulfonic acid
CID 142727983
[2-[1-(octylcarbamoyloxy)-3-oxoinden-2-yl]-3-oxoinden-1-yl] formate
CID 170384948
2-amino-N-dodecylbenzamide
CID 54099396
2-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-tetradecylacetamide
CID 53342893
[2-(hexylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019973
2,3-diamino-N-hexadecylbenzamide
CID 68850287
2-ethylsulfonyl-N-heptylbenzamide
CID 46779028
4-formyl-N-octylbenzamide
CID 59691779
4-formyl-N-tricosylbenzamide
CID 166066746
N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
N-dodecyl-2,2-diphenylacetamide
CID 5143289

Frequently Asked Questions

What is the IUPAC name of 1,4-diamino-3-formyl-9,10-dioxo-N-tridecylanthracene-2-carboxamide?
The IUPAC name of 1,4-diamino-3-formyl-9,10-dioxo-N-tridecylanthracene-2-carboxamide (CID 89186978) is 1,4-diamino-3-formyl-9,10-dioxo-N-tridecylanthracene-2-carboxamide.
What is the SMILES notation for 1,4-diamino-3-formyl-9,10-dioxo-N-tridecylanthracene-2-carboxamide?
The canonical SMILES for 1,4-diamino-3-formyl-9,10-dioxo-N-tridecylanthracene-2-carboxamide is CCCCCCCCCCCCCNC(=O)c1c(N)c2c(c(N)c1C=O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-diamino-3-formyl-9,10-dioxo-N-tridecylanthracene-2-carboxamide?
The InChIKey is MYBOORCAHMDXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-2-3-4-5-6-7-8-9-10-11-14-17-32-29(36)22-21(18-33)25(30)23-24(26(22)31)28(35)20-16-13-12-15-19(20)27(23)34/h12-13,15-16,18H,2-11,14,17,30-31H2,1H3,(H,32,36).
What are the key properties of 1,4-diamino-3-formyl-9,10-dioxo-N-tridecylanthracene-2-carboxamide?
1,4-diamino-3-formyl-9,10-dioxo-N-tridecylanthracene-2-carboxamide has a molecular weight of 491.63 g/mol, XLogP of 5.48, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-3-formyl-9,10-dioxo-N-tridecylanthracene-2-carboxamide is sourced from PubChem (CID 89186978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).