5-isocyano-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-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

C29H23N4+ — CID 170684611

IUPAC5-isocyano-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-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+]c1ccc2c(c1)c1ccc(C)c3c1n2c1cc(CC(C)(C)[N+]#[C-])cc2cc[n+](C)c3c21
InChIInChI=1S/C29H23N4/c1-17-7-9-21-22-15-20(30-4)8-10-23(22)33-24-14-18(16-29(2,3)31-5)13-19-11-12-32(6)28(26(19)24)25(17)27(21)33/h7-15H,16H2,1-3,6H3/q+1
InChIKeyUQQJLCFOGRNHPM-UHFFFAOYSA-N
MW427.53 g/mol
LogP6.91
Rot. Bonds2

About 5-isocyano-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-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

5-isocyano-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-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 170684611) has the molecular formula C29H23N4+ and a molecular weight of 427.53 g/mol. Its IUPAC name is 5-isocyano-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-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 Name5-isocyano-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-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 CID170684611
Molecular FormulaC29H23N4+
Molecular Weight427.53 g/mol
Exact Mass427.19
IUPAC Name5-isocyano-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-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+]c1ccc2c(c1)c1ccc(C)c3c1n2c1cc(CC(C)(C)[N+]#[C-])cc2cc[n+](C)c3c21
InChIInChI=1S/C29H23N4/c1-17-7-9-21-22-15-20(30-4)8-10-23(22)33-24-14-18(16-29(2,3)31-5)13-19-11-12-32(6)28(26(19)24)25(17)27(21)33/h7-15H,16H2,1-3,6H3/q+1
InChIKeyUQQJLCFOGRNHPM-UHFFFAOYSA-N
XLogP6.91
TPSA17.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-5-(2-methylpropyl)-1-aza-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 170685004
19-(2-isocyano-2-methylpropyl)-3,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 170685293
19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-4-(2-methylpropyl)-1-aza-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 170685522
19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-4-propan-2-yl-1-aza-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 170685542
19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1,3-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 170685036
triethyl-(5-isocyano-11,14-dimethyl-1-aza-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)-undecaen-19-yl)silane
CID 170685213
19-(2,2-dimethylpropyl)-3-isocyano-11,14-dimethyl-1-aza-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 170685076
19-(2,2-dimethylpropyl)-3,4,11,14-tetramethyl-1-aza-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 170684985
9-fluoro-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8,10,12(22),13,15,17,19,21(23)-undecaene
CID 170684870
19-(2,2-dimethylpropyl)-11,14-dimethyl-5-phenyl-1-aza-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 170684883
19-isocyano-11,14-dimethyl-4-(2-methylpropyl)-1-aza-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 170685110
19-(4-isocyanophenyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 170684716

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-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 5-isocyano-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-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 170684611) is 5-isocyano-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-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 5-isocyano-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-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 5-isocyano-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-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+]c1ccc2c(c1)c1ccc(C)c3c1n2c1cc(CC(C)(C)[N+]#[C-])cc2cc[n+](C)c3c21.
What is the InChIKey of 5-isocyano-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-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 UQQJLCFOGRNHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N4/c1-17-7-9-21-22-15-20(30-4)8-10-23(22)33-24-14-18(16-29(2,3)31-5)13-19-11-12-32(6)28(26(19)24)25(17)27(21)33/h7-15H,16H2,1-3,6H3/q+1.
What are the key properties of 5-isocyano-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-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?
5-isocyano-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-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 427.53 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-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 170684611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).