19-(2-isocyanopropan-2-yl)-11,14-dimethyl-1,4-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

C26H21N4+ — CID 170684501

About 19-(2-isocyanopropan-2-yl)-11,14-dimethyl-1,4-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

19-(2-isocyanopropan-2-yl)-11,14-dimethyl-1,4-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 170684501) has the molecular formula C26H21N4+ and a molecular weight of 389.48 g/mol. Its IUPAC name is 19-(2-isocyanopropan-2-yl)-11,14-dimethyl-1,4-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 19-(2-isocyanopropan-2-yl)-11,14-dimethyl-1,4-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 170684501
• Molecular Formula: C26H21N4+
• Molecular Weight: 389.48 g/mol
• Exact Mass: 389.18
• IUPAC Name: 19-(2-isocyanopropan-2-yl)-11,14-dimethyl-1,4-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: [C-]#[N+]C(C)(C)c1cc2cc[n+](C)c3c4c(C)ccc5c6ccncc6n(c(c1)c23)c54
• InChI: InChI=1S/C26H21N4/c1-15-6-7-19-18-8-10-28-14-21(18)30-20-13-17(26(2,3)27-4)12-16-9-11-29(5)25(23(16)20)22(15)24(19)30/h6-14H,1-3,5H3/q+1
• InChIKey: DEBGYOIIDYVYIY-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 25.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.48
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-(2-isocyanopropan-2-yl)-11,14-dimethyl-1,4-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 19-(2-isocyanopropan-2-yl)-11,14-dimethyl-1,4-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 170684501) is 19-(2-isocyanopropan-2-yl)-11,14-dimethyl-1,4-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 19-(2-isocyanopropan-2-yl)-11,14-dimethyl-1,4-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The canonical SMILES for 19-(2-isocyanopropan-2-yl)-11,14-dimethyl-1,4-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is [C-]#[N+]C(C)(C)c1cc2cc[n+](C)c3c4c(C)ccc5c6ccncc6n(c(c1)c23)c54.

What is the InChIKey of 19-(2-isocyanopropan-2-yl)-11,14-dimethyl-1,4-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The InChIKey is DEBGYOIIDYVYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N4/c1-15-6-7-19-18-8-10-28-14-21(18)30-20-13-17(26(2,3)27-4)12-16-9-11-29(5)25(23(16)20)22(15)24(19)30/h6-14H,1-3,5H3/q+1.

What are the key properties of 19-(2-isocyanopropan-2-yl)-11,14-dimethyl-1,4-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

19-(2-isocyanopropan-2-yl)-11,14-dimethyl-1,4-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 389.48 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(2-isocyanopropan-2-yl)-11,14-dimethyl-1,4-diaza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 170684501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).