5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentan-1-amine

C29H37N7O8S2 — CID 10580376

About 5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentan-1-amine

5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentan-1-amine (PubChem CID 10580376) has the molecular formula C29H37N7O8S2 and a molecular weight of 675.79 g/mol. Its IUPAC name is 5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentan-1-amine.

Molecular Properties

• Compound Name: 5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentan-1-amine
• PubChem CID: 10580376
• Molecular Formula: C29H37N7O8S2
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.21
• IUPAC Name: 5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentan-1-amine
• SMILES: NCCCCCN1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cccc(n2)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C29H37N7O8S2/c30-16-6-1-7-17-32-18-9-19-33(45(41,42)28-14-4-2-12-26(28)35(37)38)22-24-10-8-11-25(31-24)23-34(21-20-32)46(43,44)29-15-5-3-13-27(29)36(39)40/h2-5,8,10-15H,1,6-7,9,16-23,30H2
• InChIKey: MNRCAUZOEYQYHU-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 203.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.79
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentan-1-amine?

The IUPAC name of 5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentan-1-amine (CID 10580376) is 5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentan-1-amine.

What is the SMILES notation for 5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentan-1-amine?

The canonical SMILES for 5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentan-1-amine is NCCCCCN1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2cccc(n2)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.

What is the InChIKey of 5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentan-1-amine?

The InChIKey is MNRCAUZOEYQYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O8S2/c30-16-6-1-7-17-32-18-9-19-33(45(41,42)28-14-4-2-12-26(28)35(37)38)22-24-10-8-11-25(31-24)23-34(21-20-32)46(43,44)29-15-5-3-13-27(29)36(39)40/h2-5,8,10-15H,1,6-7,9,16-23,30H2.

What are the key properties of 5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentan-1-amine?

5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentan-1-amine has a molecular weight of 675.79 g/mol, XLogP of 3.11, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,10-bis[(2-nitrophenyl)sulfonyl]-3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-6-yl]pentan-1-amine is sourced from PubChem (CID 10580376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).