butane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane

C51H93N — CID 144513889

IUPACbutane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane
SMILESC=C(C)CCC.C=C(Nc1cc(C(=C)C)ccc1CCCC)/C(C)=C/C=C(C)C.C=C/C=C(C)\C(C)=C/C.CC.CCC.CCCC.CCCCC
InChIInChI=1S/C22H31N.C9H14.C6H12.C5H12.C4H10.C3H8.C2H6/c1-8-9-10-20-13-14-21(17(4)5)15-22(20)23-19(7)18(6)12-11-16(2)3;1-5-7-9(4)8(3)6-2;1-4-5-6(2)3;1-3-5-4-2;1-3-4-2;1-3-2;1-2/h11-15,23H,4,7-10H2,1-3,5-6H3;5-7H,1H2,2-4H3;2,4-5H2,1,3H3;3-5H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/b18-12+;8-6-,9-7-;;;;;
InChIKeyINWRGOROIMYXMN-NLVVTWKOSA-N
MW720.31 g/mol
LogP18.79
Rot. Bonds15

About butane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane

butane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane (PubChem CID 144513889) has the molecular formula C51H93N and a molecular weight of 720.31 g/mol. Its IUPAC name is butane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane.

Molecular Properties

Compound Namebutane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane
PubChem CID144513889
Molecular FormulaC51H93N
Molecular Weight720.31 g/mol
Exact Mass719.73
IUPAC Namebutane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane
SMILESC=C(C)CCC.C=C(Nc1cc(C(=C)C)ccc1CCCC)/C(C)=C/C=C(C)C.C=C/C=C(C)\C(C)=C/C.CC.CCC.CCCC.CCCCC
InChIInChI=1S/C22H31N.C9H14.C6H12.C5H12.C4H10.C3H8.C2H6/c1-8-9-10-20-13-14-21(17(4)5)15-22(20)23-19(7)18(6)12-11-16(2)3;1-5-7-9(4)8(3)6-2;1-4-5-6(2)3;1-3-5-4-2;1-3-4-2;1-3-2;1-2/h11-15,23H,4,7-10H2,1-3,5-6H3;5-7H,1H2,2-4H3;2,4-5H2,1,3H3;3-5H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/b18-12+;8-6-,9-7-;;;;;
InChIKeyINWRGOROIMYXMN-NLVVTWKOSA-N
XLogP18.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.31
LogP ≤ 518.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze butane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane with MolForge

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Related Compounds

(3E,5E)-4,5-dimethylhepta-1,3,5-triene;ethane;propane
CID 156821319
butane;2-methylhex-1-ene;2-methyl-5-prop-1-en-2-yl-N-(1-thiophen-2-ylethenyl)aniline;pentane;1,2-xylene
CID 144514343
butane;1-butyl-2-methyl-4-prop-1-en-2-ylbenzene;2,4-dimethyl-1-prop-1-en-2-ylcyclopenta-1,3-diene;ethane;2-methylhex-1-ene;pentane;1,2-xylene
CID 144513808
1-butyl-4-penta-2,4-dien-2-ylbenzene
CID 123525800
1-butyl-4-[4-(3-ethylphenyl)-3-methylbut-1-en-2-yl]-2-methylbenzene;ethane;(Z)-hept-2-ene;(3E)-2,3,6-trimethylhepta-1,3,5-triene
CID 144513932
2-(2-butyl-4-prop-1-en-2-ylphenyl)-1-(2,4-dihydroxyphenyl)ethanone
CID 144809262
N-[(3E)-3-methylpenta-1,3-dien-2-yl]-2-[4-[(3E,5Z)-octa-3,5,7-trien-3-yl]piperazin-1-yl]-5-prop-1-en-2-ylaniline
CID 144514368
N-[2-(diethylamino)ethyl]-N-ethyl-3-(pentanoylamino)-4-propylbenzamide
CID 152769439
4-[(Z)-but-2-en-2-yl]-1,2-dibutylbenzene
CID 174661250
butane;(2E,4Z)-N-[4-[1-(butylamino)ethenyl]-2-methylphenyl]-2-ethenylhexa-2,4-dienamide;1-butyl-2-methylbenzene;2-methylhex-1-ene
CID 144513943
butane;1-butyl-2-methylbenzene;2-methyl-5-(10-methyl-7-methylideneundeca-1,10-dien-2-yl)-N-[1-(1H-pyrrol-2-yl)ethenyl]aniline
CID 144514373
1-(3-but-3-enyl-4-butylphenyl)ethanone
CID 130327544

Frequently Asked Questions

What is the IUPAC name of butane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane?
The IUPAC name of butane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane (CID 144513889) is butane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane.
What is the SMILES notation for butane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane?
The canonical SMILES for butane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane is C=C(C)CCC.C=C(Nc1cc(C(=C)C)ccc1CCCC)/C(C)=C/C=C(C)C.C=C/C=C(C)\C(C)=C/C.CC.CCC.CCCC.CCCCC.
What is the InChIKey of butane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane?
The InChIKey is INWRGOROIMYXMN-NLVVTWKOSA-N. The full InChI is InChI=1S/C22H31N.C9H14.C6H12.C5H12.C4H10.C3H8.C2H6/c1-8-9-10-20-13-14-21(17(4)5)15-22(20)23-19(7)18(6)12-11-16(2)3;1-5-7-9(4)8(3)6-2;1-4-5-6(2)3;1-3-5-4-2;1-3-4-2;1-3-2;1-2/h11-15,23H,4,7-10H2,1-3,5-6H3;5-7H,1H2,2-4H3;2,4-5H2,1,3H3;3-5H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/b18-12+;8-6-,9-7-;;;;;.
What are the key properties of butane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane?
butane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane has a molecular weight of 720.31 g/mol, XLogP of 18.79, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane is sourced from PubChem (CID 144513889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).