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

C27H50N2 — CID 91389775

IUPAC5-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
SMILESC=C1CC(C)NC(N(C)C(CC(C)(C)C)CC(C)(C)C(=C)C)C=CC1C(C)(C)C
InChIInChI=1S/C27H50N2/c1-19(2)27(11,12)18-22(17-25(5,6)7)29(13)24-15-14-23(26(8,9)10)20(3)16-21(4)28-24/h14-15,21-24,28H,1,3,16-18H2,2,4-13H3
InChIKeyQMVYDPOVJXCIOV-UHFFFAOYSA-N
MW402.71 g/mol
LogP7.20
Rot. Bonds6

About 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

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 (PubChem CID 91389775) has the molecular formula C27H50N2 and a molecular weight of 402.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID91389775
Molecular FormulaC27H50N2
Molecular Weight402.71 g/mol
Exact Mass402.40
IUPAC Name5-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
SMILESC=C1CC(C)NC(N(C)C(CC(C)(C)C)CC(C)(C)C(=C)C)C=CC1C(C)(C)C
InChIInChI=1S/C27H50N2/c1-19(2)27(11,12)18-22(17-25(5,6)7)29(13)24-15-14-23(26(8,9)10)20(3)16-21(4)28-24/h14-15,21-24,28H,1,3,16-18H2,2,4-13H3
InChIKeyQMVYDPOVJXCIOV-UHFFFAOYSA-N
XLogP7.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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CID 91169767
1-N-(17,18-dimethylnonadec-10-enyl)-7-methyl-3-(2-methylbutyl)-6-N-(3,3,4-trimethylhexyl)nonane-1,6-diamine
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4-Tert-butyl-2-(7-tert-butylcycloocten-1-yl)piperidine
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(1S)-1-(azetidin-1-yl)-N'-cyclohex-2-en-1-yl-5-(2,3-dimethyldec-3-en-4-yl)-5-methylhexane-1,6-diamine
CID 117907523
6-[12-(Dimethylamino)-14-ethyl-2,3,13,13,15-pentamethyloctadecan-2-yl]cyclohex-2-en-1-amine
CID 118198658
(Z)-1-N'-(4-tert-butylcyclohex-2-en-1-yl)-1-N'-[(1S)-6-tert-butyl-6-ethenyl-4-propan-2-ylcyclohex-3-en-1-yl]ethene-1,1,2-triamine
CID 118616910
(Z)-3-[(2S)-2,3-dimethylbutyl]-6-methyl-N-[(3R)-2,2,4-trimethylpentan-3-yl]dec-7-en-2-amine
CID 122500269
N'-but-3-en-2-yl-N-(2-but-2-enyl-3-ethylhex-4-enyl)methanediamine
CID 123573653
N,3,3,6,11-pentamethyltetradeca-1,5-dien-7-amine
CID 123773852
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CID 123959167
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CC(C)NC(N(C)C(CC(C)(C)C)CC(C)(C)C(=C)C)C=CC1C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is QMVYDPOVJXCIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N2/c1-19(2)27(11,12)18-22(17-25(5,6)7)29(13)24-15-14-23(26(8,9)10)20(3)16-21(4)28-24/h14-15,21-24,28H,1,3,16-18H2,2,4-13H3.
What are the key properties of 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?
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 has a molecular weight of 402.71 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91389775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).