4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid

C23H30N5O4S+ — CID 18536416

IUPAC4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid
SMILES[H]/N=C(\N)N1CCc2ccc(S(=O)(=O)CCC3CC[N+](C(=O)O)(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C23H29N5O4S/c24-22(25)27-11-5-18-1-2-21(15-19(18)16-27)33(31,32)14-8-17-6-12-28(13-7-17,23(29)30)20-3-9-26-10-4-20/h1-4,9-10,15,17H,5-8,11-14,16H2,(H3-,24,25,29,30)/p+1
InChIKeyLHULEQBBRSCMMA-UHFFFAOYSA-O
MW472.59 g/mol
LogP2.59
Rot. Bonds5

About 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid

4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid (PubChem CID 18536416) has the molecular formula C23H30N5O4S+ and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid
PubChem CID18536416
Molecular FormulaC23H30N5O4S+
Molecular Weight472.59 g/mol
Exact Mass472.20
IUPAC Name4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid
SMILES[H]/N=C(\N)N1CCc2ccc(S(=O)(=O)CCC3CC[N+](C(=O)O)(c4ccncc4)CC3)cc2C1
InChIInChI=1S/C23H29N5O4S/c24-22(25)27-11-5-18-1-2-21(15-19(18)16-27)33(31,32)14-8-17-6-12-28(13-7-17,23(29)30)20-3-9-26-10-4-20/h1-4,9-10,15,17H,5-8,11-14,16H2,(H3-,24,25,29,30)/p+1
InChIKeyLHULEQBBRSCMMA-UHFFFAOYSA-O
XLogP2.59
TPSA137.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid?
The IUPAC name of 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid (CID 18536416) is 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid?
The canonical SMILES for 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid is [H]/N=C(\N)N1CCc2ccc(S(=O)(=O)CCC3CC[N+](C(=O)O)(c4ccncc4)CC3)cc2C1.
What is the InChIKey of 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid?
The InChIKey is LHULEQBBRSCMMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N5O4S/c24-22(25)27-11-5-18-1-2-21(15-19(18)16-27)33(31,32)14-8-17-6-12-28(13-7-17,23(29)30)20-3-9-26-10-4-20/h1-4,9-10,15,17H,5-8,11-14,16H2,(H3-,24,25,29,30)/p+1.
What are the key properties of 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid?
4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid has a molecular weight of 472.59 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 18536416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).