ethane;(2E,5Z)-N,N,3,7-tetramethyl-4-methylideneocta-2,5,7-trien-1-amine;(2E,5Z)-N,3,7-trimethyl-4-methylideneocta-2,5,7-trien-1-amine

C27H46N2 — CID 145061563

IUPACethane;(2E,5Z)-N,N,3,7-tetramethyl-4-methylideneocta-2,5,7-trien-1-amine;(2E,5Z)-N,3,7-trimethyl-4-methylideneocta-2,5,7-trien-1-amine
SMILESC=C(C)/C=C\C(=C)/C(C)=C/CN(C)C.C=C(C)/C=C\C(=C)/C(C)=C/CNC.CC
InChIInChI=1S/C13H21N.C12H19N.C2H6/c1-11(2)7-8-12(3)13(4)9-10-14(5)6;1-10(2)6-7-11(3)12(4)8-9-13-5;1-2/h7-9H,1,3,10H2,2,4-6H3;6-8,13H,1,3,9H2,2,4-5H3;1-2H3/b8-7-,13-9+;7-6-,12-8+;
InChIKeyIRKYUEDGSHINSD-USFVFTAUSA-N
MW398.68 g/mol
LogP7.05
Rot. Bonds10

About ethane;(2E,5Z)-N,N,3,7-tetramethyl-4-methylideneocta-2,5,7-trien-1-amine;(2E,5Z)-N,3,7-trimethyl-4-methylideneocta-2,5,7-trien-1-amine

ethane;(2E,5Z)-N,N,3,7-tetramethyl-4-methylideneocta-2,5,7-trien-1-amine;(2E,5Z)-N,3,7-trimethyl-4-methylideneocta-2,5,7-trien-1-amine (PubChem CID 145061563) has the molecular formula C27H46N2 and a molecular weight of 398.68 g/mol. Its IUPAC name is ethane;(2E,5Z)-N,N,3,7-tetramethyl-4-methylideneocta-2,5,7-trien-1-amine;(2E,5Z)-N,3,7-trimethyl-4-methylideneocta-2,5,7-trien-1-amine.

Molecular Properties

Compound Nameethane;(2E,5Z)-N,N,3,7-tetramethyl-4-methylideneocta-2,5,7-trien-1-amine;(2E,5Z)-N,3,7-trimethyl-4-methylideneocta-2,5,7-trien-1-amine
PubChem CID145061563
Molecular FormulaC27H46N2
Molecular Weight398.68 g/mol
Exact Mass398.37
IUPAC Nameethane;(2E,5Z)-N,N,3,7-tetramethyl-4-methylideneocta-2,5,7-trien-1-amine;(2E,5Z)-N,3,7-trimethyl-4-methylideneocta-2,5,7-trien-1-amine
SMILESC=C(C)/C=C\C(=C)/C(C)=C/CN(C)C.C=C(C)/C=C\C(=C)/C(C)=C/CNC.CC
InChIInChI=1S/C13H21N.C12H19N.C2H6/c1-11(2)7-8-12(3)13(4)9-10-14(5)6;1-10(2)6-7-11(3)12(4)8-9-13-5;1-2/h7-9H,1,3,10H2,2,4-6H3;6-8,13H,1,3,9H2,2,4-5H3;1-2H3/b8-7-,13-9+;7-6-,12-8+;
InChIKeyIRKYUEDGSHINSD-USFVFTAUSA-N
XLogP7.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(2E,5Z)-N,N,3,7-tetramethyl-4-methylideneocta-2,5,7-trien-1-amine;(2E,5Z)-N,3,7-trimethyl-4-methylideneocta-2,5,7-trien-1-amine with MolForge

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Related Compounds

N'-[3-(3,7-dimethylocta-2,6-dienylamino)propyl]-N'-methylpropane-1,3-diamine
CID 72671830
N'-methyl-N'-[3-[[(6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]propyl]propane-1,3-diamine
CID 156009529
N-[3-(diethylamino)propyl]-N'-(3,7-dimethylocta-2,6-dienyl)propane-1,3-diamine
CID 156011868
(2E,4Z,6E)-6-(fluoromethylidene)-N-methylocta-2,4-dien-1-amine
CID 142367099
(2E,4E)-4-methyl-N-prop-2-enylhexa-2,4-dien-1-amine
CID 139250141
(E)-3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N-methylbut-2-en-1-amine
CID 142055419
N-(3-aminopropyl)-N'-[3-[[(2E,6Z,8Z)-3,7,11-trimethyldodeca-2,6,8,10-tetraenyl]amino]propyl]butane-1,4-diamine
CID 155550528
(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethyl-N-prop-2-enylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-amine
CID 13022426
N',N'-dimethyl-N-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]ethane-1,2-diamine
CID 14129850
N',N'-diethyl-N-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]ethane-1,2-diamine
CID 21297959
N',N'-diethyl-N-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)ethane-1,2-diamine
CID 53704774
N-(3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraenyl)-N',N'-dimethylethylenediamine
CID 54469208

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,5Z)-N,N,3,7-tetramethyl-4-methylideneocta-2,5,7-trien-1-amine;(2E,5Z)-N,3,7-trimethyl-4-methylideneocta-2,5,7-trien-1-amine?
The IUPAC name of ethane;(2E,5Z)-N,N,3,7-tetramethyl-4-methylideneocta-2,5,7-trien-1-amine;(2E,5Z)-N,3,7-trimethyl-4-methylideneocta-2,5,7-trien-1-amine (CID 145061563) is ethane;(2E,5Z)-N,N,3,7-tetramethyl-4-methylideneocta-2,5,7-trien-1-amine;(2E,5Z)-N,3,7-trimethyl-4-methylideneocta-2,5,7-trien-1-amine.
What is the SMILES notation for ethane;(2E,5Z)-N,N,3,7-tetramethyl-4-methylideneocta-2,5,7-trien-1-amine;(2E,5Z)-N,3,7-trimethyl-4-methylideneocta-2,5,7-trien-1-amine?
The canonical SMILES for ethane;(2E,5Z)-N,N,3,7-tetramethyl-4-methylideneocta-2,5,7-trien-1-amine;(2E,5Z)-N,3,7-trimethyl-4-methylideneocta-2,5,7-trien-1-amine is C=C(C)/C=C\C(=C)/C(C)=C/CN(C)C.C=C(C)/C=C\C(=C)/C(C)=C/CNC.CC.
What is the InChIKey of ethane;(2E,5Z)-N,N,3,7-tetramethyl-4-methylideneocta-2,5,7-trien-1-amine;(2E,5Z)-N,3,7-trimethyl-4-methylideneocta-2,5,7-trien-1-amine?
The InChIKey is IRKYUEDGSHINSD-USFVFTAUSA-N. The full InChI is InChI=1S/C13H21N.C12H19N.C2H6/c1-11(2)7-8-12(3)13(4)9-10-14(5)6;1-10(2)6-7-11(3)12(4)8-9-13-5;1-2/h7-9H,1,3,10H2,2,4-6H3;6-8,13H,1,3,9H2,2,4-5H3;1-2H3/b8-7-,13-9+;7-6-,12-8+;.
What are the key properties of ethane;(2E,5Z)-N,N,3,7-tetramethyl-4-methylideneocta-2,5,7-trien-1-amine;(2E,5Z)-N,3,7-trimethyl-4-methylideneocta-2,5,7-trien-1-amine?
ethane;(2E,5Z)-N,N,3,7-tetramethyl-4-methylideneocta-2,5,7-trien-1-amine;(2E,5Z)-N,3,7-trimethyl-4-methylideneocta-2,5,7-trien-1-amine has a molecular weight of 398.68 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,5Z)-N,N,3,7-tetramethyl-4-methylideneocta-2,5,7-trien-1-amine;(2E,5Z)-N,3,7-trimethyl-4-methylideneocta-2,5,7-trien-1-amine is sourced from PubChem (CID 145061563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).