6,25-bis(2,2-dimethylpropyl)-15,18,21-trimethyl-10,27-dithia-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4(9),5,7,11,13,15,17(26),18,20,22,24-tridecaene

C38H40NS2+ — CID 170655257

About 6,25-bis(2,2-dimethylpropyl)-15,18,21-trimethyl-10,27-dithia-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4(9),5,7,11,13,15,17(26),18,20,22,24-tridecaene

6,25-bis(2,2-dimethylpropyl)-15,18,21-trimethyl-10,27-dithia-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4(9),5,7,11,13,15,17(26),18,20,22,24-tridecaene (PubChem CID 170655257) has the molecular formula C38H40NS2+ and a molecular weight of 574.88 g/mol. Its IUPAC name is 6,25-bis(2,2-dimethylpropyl)-15,18,21-trimethyl-10,27-dithia-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4(9),5,7,11,13,15,17(26),18,20,22,24-tridecaene.

Molecular Properties

• Compound Name: 6,25-bis(2,2-dimethylpropyl)-15,18,21-trimethyl-10,27-dithia-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4(9),5,7,11,13,15,17(26),18,20,22,24-tridecaene
• PubChem CID: 170655257
• Molecular Formula: C38H40NS2+
• Molecular Weight: 574.88 g/mol
• Exact Mass: 574.26
• IUPAC Name: 6,25-bis(2,2-dimethylpropyl)-15,18,21-trimethyl-10,27-dithia-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4(9),5,7,11,13,15,17(26),18,20,22,24-tridecaene
• SMILES: Cc1ccc2c(CC(C)(C)C)c3c(c(C)c2c1)-c1c2c(cc4c5cc(CC(C)(C)C)ccc5sc4c2cc[n+]1C)S3
• InChI: InChI=1S/C38H40NS2/c1-21-10-12-24-26(16-21)22(2)32-34-33-25(14-15-39(34)9)35-28(18-31(33)41-36(32)29(24)20-38(6,7)8)27-17-23(19-37(3,4)5)11-13-30(27)40-35/h10-18H,19-20H2,1-9H3/q+1
• InChIKey: NYKRHIARSBKMOC-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 3.88 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.88
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,25-bis(2,2-dimethylpropyl)-15,18,21-trimethyl-10,27-dithia-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4(9),5,7,11,13,15,17(26),18,20,22,24-tridecaene?

The IUPAC name of 6,25-bis(2,2-dimethylpropyl)-15,18,21-trimethyl-10,27-dithia-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4(9),5,7,11,13,15,17(26),18,20,22,24-tridecaene (CID 170655257) is 6,25-bis(2,2-dimethylpropyl)-15,18,21-trimethyl-10,27-dithia-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4(9),5,7,11,13,15,17(26),18,20,22,24-tridecaene.

What is the SMILES notation for 6,25-bis(2,2-dimethylpropyl)-15,18,21-trimethyl-10,27-dithia-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4(9),5,7,11,13,15,17(26),18,20,22,24-tridecaene?

The canonical SMILES for 6,25-bis(2,2-dimethylpropyl)-15,18,21-trimethyl-10,27-dithia-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4(9),5,7,11,13,15,17(26),18,20,22,24-tridecaene is Cc1ccc2c(CC(C)(C)C)c3c(c(C)c2c1)-c1c2c(cc4c5cc(CC(C)(C)C)ccc5sc4c2cc[n+]1C)S3.

What is the InChIKey of 6,25-bis(2,2-dimethylpropyl)-15,18,21-trimethyl-10,27-dithia-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4(9),5,7,11,13,15,17(26),18,20,22,24-tridecaene?

The InChIKey is NYKRHIARSBKMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40NS2/c1-21-10-12-24-26(16-21)22(2)32-34-33-25(14-15-39(34)9)35-28(18-31(33)41-36(32)29(24)20-38(6,7)8)27-17-23(19-37(3,4)5)11-13-30(27)40-35/h10-18H,19-20H2,1-9H3/q+1.

What are the key properties of 6,25-bis(2,2-dimethylpropyl)-15,18,21-trimethyl-10,27-dithia-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4(9),5,7,11,13,15,17(26),18,20,22,24-tridecaene?

6,25-bis(2,2-dimethylpropyl)-15,18,21-trimethyl-10,27-dithia-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4(9),5,7,11,13,15,17(26),18,20,22,24-tridecaene has a molecular weight of 574.88 g/mol, XLogP of 11.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,25-bis(2,2-dimethylpropyl)-15,18,21-trimethyl-10,27-dithia-15-azoniaheptacyclo[14.11.1.03,11.04,9.012,28.017,26.019,24]octacosa-1(28),2,4(9),5,7,11,13,15,17(26),18,20,22,24-tridecaene is sourced from PubChem (CID 170655257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).