N-hexylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-amine

C28H27N — CID 89117611

IUPACN-hexylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-amine
SMILESCCCCCCNc1ccc2c(ccc3c4cc5ccccc5cc4ccc23)c1
InChIInChI=1S/C28H27N/c1-2-3-4-7-16-29-24-12-15-25-23(18-24)11-14-27-26(25)13-10-22-17-20-8-5-6-9-21(20)19-28(22)27/h5-6,8-15,17-19,29H,2-4,7,16H2,1H3
InChIKeyRWALLYPFEYYWPA-UHFFFAOYSA-N
MW377.53 g/mol
LogP8.29
Rot. Bonds6

About N-hexylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-amine

N-hexylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-amine (PubChem CID 89117611) has the molecular formula C28H27N and a molecular weight of 377.53 g/mol. Its IUPAC name is N-hexylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-amine.

Molecular Properties

Compound NameN-hexylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-amine
PubChem CID89117611
Molecular FormulaC28H27N
Molecular Weight377.53 g/mol
Exact Mass377.21
IUPAC NameN-hexylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-amine
SMILESCCCCCCNc1ccc2c(ccc3c4cc5ccccc5cc4ccc23)c1
InChIInChI=1S/C28H27N/c1-2-3-4-7-16-29-24-12-15-25-23(18-24)11-14-27-26(25)13-10-22-17-20-8-5-6-9-21(20)19-28(22)27/h5-6,8-15,17-19,29H,2-4,7,16H2,1H3
InChIKeyRWALLYPFEYYWPA-UHFFFAOYSA-N
XLogP8.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

Analyze N-hexylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-amine 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

3-N,10-N-didodecylpicene-3,10-diamine
CID 58426475
N-hexadecylnaphthalen-2-amine
CID 12796089
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123838982
N'-naphthalen-2-ylhexane-1,6-diamine
CID 83955962
N-(5-methylsulfanylpentyl)naphthalen-2-amine
CID 114127751
N-nonadecylaniline
CID 54509054
1-N,3-N-dipentylbenzene-1,3-diamine
CID 19708209
heptane;phenanthrene
CID 157482146
N-heptyl-3,4-dimethylaniline
CID 43129292
19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene
CID 58411035
nonane;N-phenylnaphthalen-2-amine
CID 159912384
N-heptylaniline;hydrate
CID 174886464

Frequently Asked Questions

What is the IUPAC name of N-hexylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-amine?
The IUPAC name of N-hexylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-amine (CID 89117611) is N-hexylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-amine.
What is the SMILES notation for N-hexylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-amine?
The canonical SMILES for N-hexylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-amine is CCCCCCNc1ccc2c(ccc3c4cc5ccccc5cc4ccc23)c1.
What is the InChIKey of N-hexylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-amine?
The InChIKey is RWALLYPFEYYWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N/c1-2-3-4-7-16-29-24-12-15-25-23(18-24)11-14-27-26(25)13-10-22-17-20-8-5-6-9-21(20)19-28(22)27/h5-6,8-15,17-19,29H,2-4,7,16H2,1H3.
What are the key properties of N-hexylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-amine?
N-hexylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-amine has a molecular weight of 377.53 g/mol, XLogP of 8.29, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-amine is sourced from PubChem (CID 89117611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).