CID 160780546

C129H166N8+4 — CID 160780546

About CID 160780546

CID 160780546 (PubChem CID 160780546) has the molecular formula C129H166N8+4 and a molecular weight of 1828.80 g/mol.

Molecular Properties

• Compound Name: CID 160780546
• PubChem CID: 160780546
• Molecular Formula: C129H166N8+4
• Molecular Weight: 1828.80 g/mol
• Exact Mass: 1827.32
• IUPAC Name: —
• SMILES: Cc1ccccc1-c1n(-c2c(C(C)C)cc3c(c2C(C)C)CCC2(CCCC2)C3)cc[n+]1C.Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2c([n+]1C)CC1(CCCC1)C2.Cc1ccccc1-c1n(-c2c3c(cc4c2CCC2(CCCC2)C4)CC2(CCCC2)CC3)cc[n+]1C.Cc1ccccc1-c1n(-c2c3c(cc4c2CCC2(CCCCC2)C4)CC2(CCCCC2)CC3)cc[n+]1C
• InChI: InChI=1S/C35H45N2.C33H41N2.C31H41N2.C30H39N2/c1-26-11-5-6-12-29(26)33-36(2)21-22-37(33)32-30-13-19-34(15-7-3-8-16-34)24-27(30)23-28-25-35(20-14-31(28)32)17-9-4-10-18-35;1-24-9-3-4-10-27(24)31-34(2)19-20-35(31)30-28-11-17-32(13-5-6-14-32)22-25(28)21-26-23-33(15-7-8-16-33)18-12-29(26)30;1-21(2)27-19-24-20-31(14-9-10-15-31)16-13-26(24)28(22(3)4)29(27)33-18-17-32(6)30(33)25-12-8-7-11-23(25)5;1-20(2)23-14-11-15-24(21(3)4)28(23)32-27-19-30(16-9-10-17-30)18-26(27)31(6)29(32)25-13-8-7-12-22(25)5/h5-6,11-12,21-23H,3-4,7-10,13-20,24-25H2,1-2H3;3-4,9-10,19-21H,5-8,11-18,22-23H2,1-2H3;7-8,11-12,17-19,21-22H,9-10,13-16,20H2,1-6H3;7-8,11-15,20-21H,9-10,16-19H2,1-6H3/q4*+1
• InChIKey: RHSQAHMCJHMPJF-UHFFFAOYSA-N
• XLogP: 30.29
• TPSA: 35.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1828.80
LogP ≤ 5	30.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160780546?

The IUPAC name of CID 160780546 (CID 160780546) is not available.

What is the SMILES notation for CID 160780546?

The canonical SMILES for CID 160780546 is Cc1ccccc1-c1n(-c2c(C(C)C)cc3c(c2C(C)C)CCC2(CCCC2)C3)cc[n+]1C.Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2c([n+]1C)CC1(CCCC1)C2.Cc1ccccc1-c1n(-c2c3c(cc4c2CCC2(CCCC2)C4)CC2(CCCC2)CC3)cc[n+]1C.Cc1ccccc1-c1n(-c2c3c(cc4c2CCC2(CCCCC2)C4)CC2(CCCCC2)CC3)cc[n+]1C.

What is the InChIKey of CID 160780546?

The InChIKey is RHSQAHMCJHMPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N2.C33H41N2.C31H41N2.C30H39N2/c1-26-11-5-6-12-29(26)33-36(2)21-22-37(33)32-30-13-19-34(15-7-3-8-16-34)24-27(30)23-28-25-35(20-14-31(28)32)17-9-4-10-18-35;1-24-9-3-4-10-27(24)31-34(2)19-20-35(31)30-28-11-17-32(13-5-6-14-32)22-25(28)21-26-23-33(15-7-8-16-33)18-12-29(26)30;1-21(2)27-19-24-20-31(14-9-10-15-31)16-13-26(24)28(22(3)4)29(27)33-18-17-32(6)30(33)25-12-8-7-11-23(25)5;1-20(2)23-14-11-15-24(21(3)4)28(23)32-27-19-30(16-9-10-17-30)18-26(27)31(6)29(32)25-13-8-7-12-22(25)5/h5-6,11-12,21-23H,3-4,7-10,13-20,24-25H2,1-2H3;3-4,9-10,19-21H,5-8,11-18,22-23H2,1-2H3;7-8,11-12,17-19,21-22H,9-10,13-16,20H2,1-6H3;7-8,11-15,20-21H,9-10,16-19H2,1-6H3/q4*+1.

What are the key properties of CID 160780546?

CID 160780546 has a molecular weight of 1828.80 g/mol, XLogP of 30.29, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160780546 is sourced from PubChem (CID 160780546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).