N"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine

C28H47N3 — CID 91169767

IUPACN"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine
SMILESCC=C(CCC(C)NC(N)NC)C(C)=CC=CCC(C)C1=CC(C)(C)C(C)C=CC=C1
InChIInChI=1S/C28H47N3/c1-9-25(19-18-24(5)31-27(29)30-8)21(2)14-10-11-15-22(3)26-17-13-12-16-23(4)28(6,7)20-26/h9-14,16-17,20,22-24,27,30-31H,15,18-19,29H2,1-8H3
InChIKeyWJRNBISIYPXALX-UHFFFAOYSA-N
MW425.71 g/mol
LogP6.40
Rot. Bonds11

About N"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine

N"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine (PubChem CID 91169767) has the molecular formula C28H47N3 and a molecular weight of 425.71 g/mol. Its IUPAC name is N"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine.

Molecular Properties

Compound NameN"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine
PubChem CID91169767
Molecular FormulaC28H47N3
Molecular Weight425.71 g/mol
Exact Mass425.38
IUPAC NameN"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine
SMILESCC=C(CCC(C)NC(N)NC)C(C)=CC=CCC(C)C1=CC(C)(C)C(C)C=CC=C1
InChIInChI=1S/C28H47N3/c1-9-25(19-18-24(5)31-27(29)30-8)21(2)14-10-11-15-22(3)26-17-13-12-16-23(4)28(6,7)20-26/h9-14,16-17,20,22-24,27,30-31H,15,18-19,29H2,1-8H3
InChIKeyWJRNBISIYPXALX-UHFFFAOYSA-N
XLogP6.40
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.71
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine 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

5-tert-butyl-N,2-dimethyl-4-methylidene-N-(2,2,6,6,7-pentamethyloct-7-en-4-yl)-2,3,5,8-tetrahydro-1H-azocin-8-amine
CID 91389775
N,8-dimethyl-3-(3-methylhexan-3-yl)-2-prop-1-en-2-ylcycloocta-2,5-dien-1-amine
CID 123140263
N'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine
CID 123573653
(2S)-1-N-[(3E,5Z,9Z)-2-hex-5-en-2-yl-4,8-dimethyldodeca-3,5,9-trienyl]-1-N',1-N',5-N,2-tetramethylpentane-1,1,5-triamine
CID 134270335
ethane;(3E,5Z)-N,3,6-trimethyl-2-(3-methylhexan-3-yl)octa-3,5,7-trien-1-amine
CID 143719601
(E)-1-N,5,5-trimethyl-6-N-(methylaminomethyl)-2-[(2Z)-penta-2,4-dienyl]oct-1-ene-1,6-diamine
CID 146292359
1-N'-(5,5-diethyl-3,6-dimethylheptyl)-1-N'-ethyl-1-N-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]ethane-1,1-diamine;ethane
CID 156741346
2-[1,1-bis(prop-1-en-2-yl)but-3-enyl]-4-N-[1-(methylamino)ethyl]-3-propan-2-ylpentane-1,4-diamine
CID 169579733
1-N-[1-[(2Z,5Z)-9-bicyclo[5.3.1]undeca-1(11),2,5-trienyl]ethyl]-1-N'-(2,6-dimethylhept-6-en-3-yl)ethene-1,1-diamine
CID 143352157
1-N'-[1-[(4Z,6Z)-3,8-dimethylcyclonona-4,6-dien-1-yl]but-3-enyl]-1-N-(2,2-dimethylhexan-3-yl)ethene-1,1-diamine
CID 143357455
1-N'-[(Z)-3-but-3-enyl-5-methylideneoct-6-en-2-yl]-1-N-(2-methylpropyl)ethene-1,1-diamine
CID 143359127
(3E,5Z)-N,3,6-trimethyl-2-(3-methylhexan-3-yl)octa-3,5,7-trien-1-amine
CID 143719602

Frequently Asked Questions

What is the IUPAC name of N"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine?
The IUPAC name of N"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine (CID 91169767) is N"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine.
What is the SMILES notation for N"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine?
The canonical SMILES for N"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine is CC=C(CCC(C)NC(N)NC)C(C)=CC=CCC(C)C1=CC(C)(C)C(C)C=CC=C1.
What is the InChIKey of N"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine?
The InChIKey is WJRNBISIYPXALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3/c1-9-25(19-18-24(5)31-27(29)30-8)21(2)14-10-11-15-22(3)26-17-13-12-16-23(4)28(6,7)20-26/h9-14,16-17,20,22-24,27,30-31H,15,18-19,29H2,1-8H3.
What are the key properties of N"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine?
N"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine has a molecular weight of 425.71 g/mol, XLogP of 6.40, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N"-[5-ethylidene-6-methyl-11-(3,3,4-trimethylcycloocta-1,5,7-trien-1-yl)dodeca-6,8-dien-2-yl]-N'-methylmethanetriamine is sourced from PubChem (CID 91169767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).