14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene

C39H39Br2N2+ — CID 177471190

IUPAC14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene
SMILESCCCCCCN1c2ccc3ccccc3c2-c2c3c1c(Br)cc(Br)c3[n+](CCCCCC)c1ccc3ccccc3c21
InChIInChI=1S/C39H39Br2N2/c1-3-5-7-13-23-42-32-21-19-26-15-9-11-17-28(26)34(32)36-35-29-18-12-10-16-27(29)20-22-33(35)43(24-14-8-6-4-2)39-31(41)25-30(40)38(42)37(36)39/h9-12,15-22,25H,3-8,13-14,23-24H2,1-2H3/q+1
InChIKeyKYBQTHJPFOHPOL-UHFFFAOYSA-N
MW695.56 g/mol
LogP12.39
Rot. Bonds10

About 14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene

14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene (PubChem CID 177471190) has the molecular formula C39H39Br2N2+ and a molecular weight of 695.56 g/mol. Its IUPAC name is 14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene.

Molecular Properties

Compound Name14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene
PubChem CID177471190
Molecular FormulaC39H39Br2N2+
Molecular Weight695.56 g/mol
Exact Mass693.15
IUPAC Name14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene
SMILESCCCCCCN1c2ccc3ccccc3c2-c2c3c1c(Br)cc(Br)c3[n+](CCCCCC)c1ccc3ccccc3c21
InChIInChI=1S/C39H39Br2N2/c1-3-5-7-13-23-42-32-21-19-26-15-9-11-17-28(26)34(32)36-35-29-18-12-10-16-27(29)20-22-33(35)43(24-14-8-6-4-2)39-31(41)25-30(40)38(42)37(36)39/h9-12,15-22,25H,3-8,13-14,23-24H2,1-2H3/q+1
InChIKeyKYBQTHJPFOHPOL-UHFFFAOYSA-N
XLogP12.39
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.56
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Analyze 14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene with MolForge

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Related Compounds

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CID 102026637
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CID 102026640
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Frequently Asked Questions

What is the IUPAC name of 14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene?
The IUPAC name of 14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene (CID 177471190) is 14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene.
What is the SMILES notation for 14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene?
The canonical SMILES for 14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene is CCCCCCN1c2ccc3ccccc3c2-c2c3c1c(Br)cc(Br)c3[n+](CCCCCC)c1ccc3ccccc3c21.
What is the InChIKey of 14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene?
The InChIKey is KYBQTHJPFOHPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39Br2N2/c1-3-5-7-13-23-42-32-21-19-26-15-9-11-17-28(26)34(32)36-35-29-18-12-10-16-27(29)20-22-33(35)43(24-14-8-6-4-2)39-31(41)25-30(40)38(42)37(36)39/h9-12,15-22,25H,3-8,13-14,23-24H2,1-2H3/q+1.
What are the key properties of 14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene?
14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene has a molecular weight of 695.56 g/mol, XLogP of 12.39, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-dibromo-12,18-dihexyl-18-aza-12-azoniaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-1(29),2(11),3,5,7,9,12,14,16,19(28),20,22,24,26-tetradecaene is sourced from PubChem (CID 177471190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).