5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium

C25H31N6O7S+ — CID 135972090

IUPAC5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium
SMILESNC(N)=[NH+]CCCCCOc1ccn2c(=O)cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2c1
InChIInChI=1S/C25H30N6O7S/c26-25(27)28-10-5-2-6-12-38-19-9-11-31-18(15-19)13-17(14-22(31)32)23(33)29-16-21(24(34)35)30-39(36,37)20-7-3-1-4-8-20/h1,3-4,7-9,11,13-15,21,30H,2,5-6,10,12,16H2,(H,29,33)(H,34,35)(H4,26,27,28)/p+1/t21-/m0/s1
InChIKeyRLKNBBPJYIXHDM-NRFANRHFSA-O
MW559.63 g/mol
LogP-1.64
Rot. Bonds14

About 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium

5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium (PubChem CID 135972090) has the molecular formula C25H31N6O7S+ and a molecular weight of 559.63 g/mol. Its IUPAC name is 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium.

Molecular Properties

Compound Name5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium
PubChem CID135972090
Molecular FormulaC25H31N6O7S+
Molecular Weight559.63 g/mol
Exact Mass559.20
IUPAC Name5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium
SMILESNC(N)=[NH+]CCCCCOc1ccn2c(=O)cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2c1
InChIInChI=1S/C25H30N6O7S/c26-25(27)28-10-5-2-6-12-38-19-9-11-31-18(15-19)13-17(14-22(31)32)23(33)29-16-21(24(34)35)30-39(36,37)20-7-3-1-4-8-20/h1,3-4,7-9,11,13-15,21,30H,2,5-6,10,12,16H2,(H,29,33)(H,34,35)(H4,26,27,28)/p+1/t21-/m0/s1
InChIKeyRLKNBBPJYIXHDM-NRFANRHFSA-O
XLogP-1.64
TPSA209.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 5-1.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium?
The IUPAC name of 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium (CID 135972090) is 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium.
What is the SMILES notation for 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium?
The canonical SMILES for 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium is NC(N)=[NH+]CCCCCOc1ccn2c(=O)cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)O)cc2c1.
What is the InChIKey of 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium?
The InChIKey is RLKNBBPJYIXHDM-NRFANRHFSA-O. The full InChI is InChI=1S/C25H30N6O7S/c26-25(27)28-10-5-2-6-12-38-19-9-11-31-18(15-19)13-17(14-22(31)32)23(33)29-16-21(24(34)35)30-39(36,37)20-7-3-1-4-8-20/h1,3-4,7-9,11,13-15,21,30H,2,5-6,10,12,16H2,(H,29,33)(H,34,35)(H4,26,27,28)/p+1/t21-/m0/s1.
What are the key properties of 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium?
5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium has a molecular weight of 559.63 g/mol, XLogP of -1.64, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[[(2S)-2-(benzenesulfonamido)-2-carboxyethyl]carbamoyl]-6-oxoquinolizin-2-yl]oxypentyl-(diaminomethylidene)azanium is sourced from PubChem (CID 135972090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).