12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene

C33H26N+ — CID 102026640

IUPAC12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene
SMILESCCCCCC[n+]1c2ccc3cccc4c5cccc6c7cccc8ccc1c(c87)c(c56)c2c34
InChIInChI=1S/C33H26N/c1-2-3-4-5-19-34-26-17-15-20-9-6-11-22-24-13-8-14-25-23-12-7-10-21-16-18-27(34)32(29(21)23)33(30(24)25)31(26)28(20)22/h6-18H,2-5,19H2,1H3/q+1
InChIKeyXPLJKSIQOUKMSK-UHFFFAOYSA-N
MW436.58 g/mol
LogP8.94
Rot. Bonds5

About 12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene

12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene (PubChem CID 102026640) has the molecular formula C33H26N+ and a molecular weight of 436.58 g/mol. Its IUPAC name is 12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene.

Molecular Properties

Compound Name12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene
PubChem CID102026640
Molecular FormulaC33H26N+
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC Name12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene
SMILESCCCCCC[n+]1c2ccc3cccc4c5cccc6c7cccc8ccc1c(c87)c(c56)c2c34
InChIInChI=1S/C33H26N/c1-2-3-4-5-19-34-26-17-15-20-9-6-11-22-24-13-8-14-25-23-12-7-10-21-16-18-27(34)32(29(21)23)33(30(24)25)31(26)28(20)22/h6-18H,2-5,19H2,1H3/q+1
InChIKeyXPLJKSIQOUKMSK-UHFFFAOYSA-N
XLogP8.94
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-hexyl-2-phenyl-13-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 102026637
10-octadecylacridin-10-ium
CID 19067410
heptane;phenanthrene
CID 157482146
1-chloropentane;perylene
CID 174651563
butane;perylene
CID 159762170
1-hexadecylpyrene
CID 12966317
8-butylbenzo[e]pyrene
CID 150037437
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
1-dodecyl-4-[1-(6-pyren-1-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium dibromide
CID 71339043
N,N-dipentylpyren-1-amine
CID 87211130
5-hexylphenanthridin-5-ium
CID 10015686
1-butoxyperylene
CID 175026597

Frequently Asked Questions

What is the IUPAC name of 12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene?
The IUPAC name of 12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene (CID 102026640) is 12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene.
What is the SMILES notation for 12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene?
The canonical SMILES for 12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene is CCCCCC[n+]1c2ccc3cccc4c5cccc6c7cccc8ccc1c(c87)c(c56)c2c34.
What is the InChIKey of 12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene?
The InChIKey is XPLJKSIQOUKMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N/c1-2-3-4-5-19-34-26-17-15-20-9-6-11-22-24-13-8-14-25-23-12-7-10-21-16-18-27(34)32(29(21)23)33(30(24)25)31(26)28(20)22/h6-18H,2-5,19H2,1H3/q+1.
What are the key properties of 12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene?
12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene has a molecular weight of 436.58 g/mol, XLogP of 8.94, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hexyl-12-azoniaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-1(27),2(11),3(8),4,6,9,12,14,16(28),17,19,21,23,25-tetradecaene is sourced from PubChem (CID 102026640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).