buta-1,3-diynylperoxy-[4-[5-carbamoyl-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]azanium

C26H31N6O11+ — CID 20775435

About buta-1,3-diynylperoxy-[4-[5-carbamoyl-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]azanium

buta-1,3-diynylperoxy-[4-[5-carbamoyl-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]azanium (PubChem CID 20775435) has the molecular formula C26H31N6O11+ and a molecular weight of 603.57 g/mol. Its IUPAC name is buta-1,3-diynylperoxy-[4-[5-carbamoyl-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]azanium.

Molecular Properties

• Compound Name: buta-1,3-diynylperoxy-[4-[5-carbamoyl-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]azanium
• PubChem CID: 20775435
• Molecular Formula: C26H31N6O11+
• Molecular Weight: 603.57 g/mol
• Exact Mass: 603.20
• IUPAC Name: buta-1,3-diynylperoxy-[4-[5-carbamoyl-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]azanium
• SMILES: C#CC#COO[NH2+]CCCCC1NC(=O)C(CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2OCCC(C(N)=O)NC1=O
• InChI: InChI=1S/C26H30N6O11/c1-2-3-13-42-43-28-12-5-4-6-19-25(37)29-18(23(27)35)11-14-41-21-9-7-16(32(39)40)15-17(21)24(36)30-20(26(38)31-19)8-10-22(33)34/h1,7,9,15,18-20,28H,4-6,8,10-12,14H2,(H2,27,35)(H,29,37)(H,30,36)(H,31,38)(H,33,34)/p+1
• InChIKey: XULHXIITCXELNL-UHFFFAOYSA-O
• XLogP: -2.01
• TPSA: 255.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.57
LogP ≤ 5	-2.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diynylperoxy-[4-[5-carbamoyl-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]azanium?

The IUPAC name of buta-1,3-diynylperoxy-[4-[5-carbamoyl-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]azanium (CID 20775435) is buta-1,3-diynylperoxy-[4-[5-carbamoyl-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]azanium.

What is the SMILES notation for buta-1,3-diynylperoxy-[4-[5-carbamoyl-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]azanium?

The canonical SMILES for buta-1,3-diynylperoxy-[4-[5-carbamoyl-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]azanium is C#CC#COO[NH2+]CCCCC1NC(=O)C(CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2OCCC(C(N)=O)NC1=O.

What is the InChIKey of buta-1,3-diynylperoxy-[4-[5-carbamoyl-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]azanium?

The InChIKey is XULHXIITCXELNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30N6O11/c1-2-3-13-42-43-28-12-5-4-6-19-25(37)29-18(23(27)35)11-14-41-21-9-7-16(32(39)40)15-17(21)24(36)30-20(26(38)31-19)8-10-22(33)34/h1,7,9,15,18-20,28H,4-6,8,10-12,14H2,(H2,27,35)(H,29,37)(H,30,36)(H,31,38)(H,33,34)/p+1.

What are the key properties of buta-1,3-diynylperoxy-[4-[5-carbamoyl-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]azanium?

buta-1,3-diynylperoxy-[4-[5-carbamoyl-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]azanium has a molecular weight of 603.57 g/mol, XLogP of -2.01, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diynylperoxy-[4-[5-carbamoyl-11-(2-carboxyethyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl]butyl]azanium is sourced from PubChem (CID 20775435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).