3-(6-aminohexanoylimino)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-1,4-diene-1-carboxylic acid

C30H34N4O4 — CID 20591590

IUPAC3-(6-aminohexanoylimino)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-1,4-diene-1-carboxylic acid
SMILESCN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C2=C1C=C/C(=N\C(=O)CCCCCN)C=C1C(=O)O
InChIInChI=1S/C30H34N4O4/c1-33(2)20-10-13-23-26(17-20)38-27-18-21(34(3)4)11-14-24(27)29(23)22-12-9-19(16-25(22)30(36)37)32-28(35)8-6-5-7-15-31/h9-14,16-18H,5-8,15,31H2,1-4H3,(H,36,37)/b32-19+
InChIKeyWMPSSHDUQIDMCW-BIZUNTBRSA-N
MW514.63 g/mol
LogP4.79
Rot. Bonds8

About 3-(6-aminohexanoylimino)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-1,4-diene-1-carboxylic acid

3-(6-aminohexanoylimino)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 20591590) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 3-(6-aminohexanoylimino)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-(6-aminohexanoylimino)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-1,4-diene-1-carboxylic acid
PubChem CID20591590
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name3-(6-aminohexanoylimino)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-1,4-diene-1-carboxylic acid
SMILESCN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C2=C1C=C/C(=N\C(=O)CCCCCN)C=C1C(=O)O
InChIInChI=1S/C30H34N4O4/c1-33(2)20-10-13-23-26(17-20)38-27-18-21(34(3)4)11-14-24(27)29(23)22-12-9-19(16-25(22)30(36)37)32-28(35)8-6-5-7-15-31/h9-14,16-18H,5-8,15,31H2,1-4H3,(H,36,37)/b32-19+
InChIKeyWMPSSHDUQIDMCW-BIZUNTBRSA-N
XLogP4.79
TPSA108.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid
CID 171380585
6-[3,6-bis(diethylamino)xanthen-9-ylidene]-3-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylimino]cyclohexa-1,4-diene-1-carboxylic acid
CID 153488729
5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium
CID 171100374
6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one
CID 11669733
4-[5-aminopentanoyl(methyl)amino]benzoic acid
CID 104698737
7-amino-N-[[4-(dimethylamino)phenyl]methyl]heptanamide
CID 61250502
2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxopyrrol-1-yl)benzoic acid
CID 5289288
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
(2Z)-6-(dimethylamino)-2-[6-(dimethylamino)-3-oxo-1-benzofuran-2-ylidene]-1-benzofuran-3-one
CID 22121340
3-N,3-N,6-N,6-N-tetramethyl-9-(6-methylidenecyclohexa-2,4-dien-1-ylidene)xanthene-3,6-diamine
CID 59839469
7-amino-N-(4-fluorophenyl)-N-methylheptanamide
CID 119729880
4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid
CID 153280603

Frequently Asked Questions

What is the IUPAC name of 3-(6-aminohexanoylimino)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of 3-(6-aminohexanoylimino)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-1,4-diene-1-carboxylic acid (CID 20591590) is 3-(6-aminohexanoylimino)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-(6-aminohexanoylimino)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for 3-(6-aminohexanoylimino)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-1,4-diene-1-carboxylic acid is CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C2=C1C=C/C(=N\C(=O)CCCCCN)C=C1C(=O)O.
What is the InChIKey of 3-(6-aminohexanoylimino)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is WMPSSHDUQIDMCW-BIZUNTBRSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-33(2)20-10-13-23-26(17-20)38-27-18-21(34(3)4)11-14-24(27)29(23)22-12-9-19(16-25(22)30(36)37)32-28(35)8-6-5-7-15-31/h9-14,16-18H,5-8,15,31H2,1-4H3,(H,36,37)/b32-19+.
What are the key properties of 3-(6-aminohexanoylimino)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-1,4-diene-1-carboxylic acid?
3-(6-aminohexanoylimino)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 514.63 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminohexanoylimino)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 20591590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).