2-carboxyethyl-dimethyl-[5-[2-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]ethylsulfanyl]pentyl]azanium

C18H30N7O4S+ — CID 159878465

IUPAC2-carboxyethyl-dimethyl-[5-[2-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]ethylsulfanyl]pentyl]azanium
SMILESCn1nnc2c(C(=O)NCCSCCCCC[N+](C)(C)CCC(=O)O)ncn2c1=O
InChIInChI=1S/C18H29N7O4S/c1-23-18(29)24-13-20-15(16(24)21-22-23)17(28)19-8-12-30-11-6-4-5-9-25(2,3)10-7-14(26)27/h13H,4-12H2,1-3H3,(H-,19,26,27,28)/p+1
InChIKeyNALVCUAAZJHHRP-UHFFFAOYSA-O
MW440.55 g/mol
LogP0.01
Rot. Bonds13

About 2-carboxyethyl-dimethyl-[5-[2-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]ethylsulfanyl]pentyl]azanium

2-carboxyethyl-dimethyl-[5-[2-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]ethylsulfanyl]pentyl]azanium (PubChem CID 159878465) has the molecular formula C18H30N7O4S+ and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-carboxyethyl-dimethyl-[5-[2-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]ethylsulfanyl]pentyl]azanium.

Molecular Properties

Compound Name2-carboxyethyl-dimethyl-[5-[2-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]ethylsulfanyl]pentyl]azanium
PubChem CID159878465
Molecular FormulaC18H30N7O4S+
Molecular Weight440.55 g/mol
Exact Mass440.21
IUPAC Name2-carboxyethyl-dimethyl-[5-[2-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]ethylsulfanyl]pentyl]azanium
SMILESCn1nnc2c(C(=O)NCCSCCCCC[N+](C)(C)CCC(=O)O)ncn2c1=O
InChIInChI=1S/C18H29N7O4S/c1-23-18(29)24-13-20-15(16(24)21-22-23)17(28)19-8-12-30-11-6-4-5-9-25(2,3)10-7-14(26)27/h13H,4-12H2,1-3H3,(H-,19,26,27,28)/p+1
InChIKeyNALVCUAAZJHHRP-UHFFFAOYSA-O
XLogP0.01
TPSA131.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-carboxyethyl-dimethyl-[5-[2-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]ethylsulfanyl]pentyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-dimethyl-[5-[2-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]ethylsulfanyl]pentyl]azanium?
The IUPAC name of 2-carboxyethyl-dimethyl-[5-[2-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]ethylsulfanyl]pentyl]azanium (CID 159878465) is 2-carboxyethyl-dimethyl-[5-[2-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]ethylsulfanyl]pentyl]azanium.
What is the SMILES notation for 2-carboxyethyl-dimethyl-[5-[2-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]ethylsulfanyl]pentyl]azanium?
The canonical SMILES for 2-carboxyethyl-dimethyl-[5-[2-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]ethylsulfanyl]pentyl]azanium is Cn1nnc2c(C(=O)NCCSCCCCC[N+](C)(C)CCC(=O)O)ncn2c1=O.
What is the InChIKey of 2-carboxyethyl-dimethyl-[5-[2-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]ethylsulfanyl]pentyl]azanium?
The InChIKey is NALVCUAAZJHHRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29N7O4S/c1-23-18(29)24-13-20-15(16(24)21-22-23)17(28)19-8-12-30-11-6-4-5-9-25(2,3)10-7-14(26)27/h13H,4-12H2,1-3H3,(H-,19,26,27,28)/p+1.
What are the key properties of 2-carboxyethyl-dimethyl-[5-[2-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]ethylsulfanyl]pentyl]azanium?
2-carboxyethyl-dimethyl-[5-[2-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]ethylsulfanyl]pentyl]azanium has a molecular weight of 440.55 g/mol, XLogP of 0.01, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-dimethyl-[5-[2-[(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carbonyl)amino]ethylsulfanyl]pentyl]azanium is sourced from PubChem (CID 159878465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).