6-(4,4,6-trimethyl-10,12-dioxo-6,11-diaza-4-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,13,15-pentaen-11-yl)hexanoic acid hydroxide

C23H29N3O5 — CID 157350641

IUPAC6-(4,4,6-trimethyl-10,12-dioxo-6,11-diaza-4-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,13,15-pentaen-11-yl)hexanoic acid hydroxide
SMILESCN1C[N+](C)(C)Cc2c1cc1c3c(cccc23)C(=O)N(CCCCCC(=O)O)C1=O.[OH-]
InChIInChI=1S/C23H27N3O4.H2O/c1-24-14-26(2,3)13-18-15-8-7-9-16-21(15)17(12-19(18)24)23(30)25(22(16)29)11-6-4-5-10-20(27)28;/h7-9,12H,4-6,10-11,13-14H2,1-3H3;1H2
InChIKeyCNXVWOCZCBMORH-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.89
Rot. Bonds6

About 6-(4,4,6-trimethyl-10,12-dioxo-6,11-diaza-4-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,13,15-pentaen-11-yl)hexanoic acid hydroxide

6-(4,4,6-trimethyl-10,12-dioxo-6,11-diaza-4-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,13,15-pentaen-11-yl)hexanoic acid hydroxide (PubChem CID 157350641) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 6-(4,4,6-trimethyl-10,12-dioxo-6,11-diaza-4-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,13,15-pentaen-11-yl)hexanoic acid hydroxide.

Molecular Properties

Compound Name6-(4,4,6-trimethyl-10,12-dioxo-6,11-diaza-4-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,13,15-pentaen-11-yl)hexanoic acid hydroxide
PubChem CID157350641
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name6-(4,4,6-trimethyl-10,12-dioxo-6,11-diaza-4-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,13,15-pentaen-11-yl)hexanoic acid hydroxide
SMILESCN1C[N+](C)(C)Cc2c1cc1c3c(cccc23)C(=O)N(CCCCCC(=O)O)C1=O.[OH-]
InChIInChI=1S/C23H27N3O4.H2O/c1-24-14-26(2,3)13-18-15-8-7-9-16-21(15)17(12-19(18)24)23(30)25(22(16)29)11-6-4-5-10-20(27)28;/h7-9,12H,4-6,10-11,13-14H2,1-3H3;1H2
InChIKeyCNXVWOCZCBMORH-UHFFFAOYSA-N
XLogP2.89
TPSA107.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 6-(4,4,6-trimethyl-10,12-dioxo-6,11-diaza-4-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,13,15-pentaen-11-yl)hexanoic acid hydroxide with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 6-(3,5,5-trimethyl-10,12-dioxo-3,11-diaza-5-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,7,9(17),13,15-pentaen-11-yl)hexanoate
CID 53245310
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 102004284
10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854376
12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
CID 171854384
10-[6-(octylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854398
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
CID 171854341
11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854359
8-[1,3-dioxo-6-(tridecylamino)benzo[de]isoquinolin-2-yl]octanoic acid
CID 171854396
11-[6-(heptylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854367
4-(2-oxobenzo[cd]indol-1-yl)butanoic acid
CID 24689476
6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid
CID 142782394

Frequently Asked Questions

What is the IUPAC name of 6-(4,4,6-trimethyl-10,12-dioxo-6,11-diaza-4-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,13,15-pentaen-11-yl)hexanoic acid hydroxide?
The IUPAC name of 6-(4,4,6-trimethyl-10,12-dioxo-6,11-diaza-4-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,13,15-pentaen-11-yl)hexanoic acid hydroxide (CID 157350641) is 6-(4,4,6-trimethyl-10,12-dioxo-6,11-diaza-4-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,13,15-pentaen-11-yl)hexanoic acid hydroxide.
What is the SMILES notation for 6-(4,4,6-trimethyl-10,12-dioxo-6,11-diaza-4-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,13,15-pentaen-11-yl)hexanoic acid hydroxide?
The canonical SMILES for 6-(4,4,6-trimethyl-10,12-dioxo-6,11-diaza-4-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,13,15-pentaen-11-yl)hexanoic acid hydroxide is CN1C[N+](C)(C)Cc2c1cc1c3c(cccc23)C(=O)N(CCCCCC(=O)O)C1=O.[OH-].
What is the InChIKey of 6-(4,4,6-trimethyl-10,12-dioxo-6,11-diaza-4-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,13,15-pentaen-11-yl)hexanoic acid hydroxide?
The InChIKey is CNXVWOCZCBMORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4.H2O/c1-24-14-26(2,3)13-18-15-8-7-9-16-21(15)17(12-19(18)24)23(30)25(22(16)29)11-6-4-5-10-20(27)28;/h7-9,12H,4-6,10-11,13-14H2,1-3H3;1H2.
What are the key properties of 6-(4,4,6-trimethyl-10,12-dioxo-6,11-diaza-4-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,13,15-pentaen-11-yl)hexanoic acid hydroxide?
6-(4,4,6-trimethyl-10,12-dioxo-6,11-diaza-4-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,13,15-pentaen-11-yl)hexanoic acid hydroxide has a molecular weight of 427.50 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,6-trimethyl-10,12-dioxo-6,11-diaza-4-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,13,15-pentaen-11-yl)hexanoic acid hydroxide is sourced from PubChem (CID 157350641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).