butane;2-methylhex-1-ene;2-methyl-5-prop-1-en-2-yl-N-(1-thiophen-2-ylethenyl)aniline;pentane;1,2-xylene

C44H73NS — CID 144514343

IUPACbutane;2-methylhex-1-ene;2-methyl-5-prop-1-en-2-yl-N-(1-thiophen-2-ylethenyl)aniline;pentane;1,2-xylene
SMILESC=C(C)CCCC.C=C(C)c1ccc(C)c(NC(=C)c2cccs2)c1.CCCC.CCCC.CCCCC.Cc1ccccc1C
InChIInChI=1S/C16H17NS.C8H10.C7H14.C5H12.2C4H10/c1-11(2)14-8-7-12(3)15(10-14)17-13(4)16-6-5-9-18-16;1-7-5-3-4-6-8(7)2;1-4-5-6-7(2)3;1-3-5-4-2;2*1-3-4-2/h5-10,17H,1,4H2,2-3H3;3-6H,1-2H3;2,4-6H2,1,3H3;3-5H2,1-2H3;2*3-4H2,1-2H3
InChIKeyYHXMCWZCJAVVGY-UHFFFAOYSA-N
MW648.14 g/mol
LogP16.04
Rot. Bonds11

About butane;2-methylhex-1-ene;2-methyl-5-prop-1-en-2-yl-N-(1-thiophen-2-ylethenyl)aniline;pentane;1,2-xylene

butane;2-methylhex-1-ene;2-methyl-5-prop-1-en-2-yl-N-(1-thiophen-2-ylethenyl)aniline;pentane;1,2-xylene (PubChem CID 144514343) has the molecular formula C44H73NS and a molecular weight of 648.14 g/mol. Its IUPAC name is butane;2-methylhex-1-ene;2-methyl-5-prop-1-en-2-yl-N-(1-thiophen-2-ylethenyl)aniline;pentane;1,2-xylene.

Molecular Properties

Compound Namebutane;2-methylhex-1-ene;2-methyl-5-prop-1-en-2-yl-N-(1-thiophen-2-ylethenyl)aniline;pentane;1,2-xylene
PubChem CID144514343
Molecular FormulaC44H73NS
Molecular Weight648.14 g/mol
Exact Mass647.55
IUPAC Namebutane;2-methylhex-1-ene;2-methyl-5-prop-1-en-2-yl-N-(1-thiophen-2-ylethenyl)aniline;pentane;1,2-xylene
SMILESC=C(C)CCCC.C=C(C)c1ccc(C)c(NC(=C)c2cccs2)c1.CCCC.CCCC.CCCCC.Cc1ccccc1C
InChIInChI=1S/C16H17NS.C8H10.C7H14.C5H12.2C4H10/c1-11(2)14-8-7-12(3)15(10-14)17-13(4)16-6-5-9-18-16;1-7-5-3-4-6-8(7)2;1-4-5-6-7(2)3;1-3-5-4-2;2*1-3-4-2/h5-10,17H,1,4H2,2-3H3;3-6H,1-2H3;2,4-6H2,1,3H3;3-5H2,1-2H3;2*3-4H2,1-2H3
InChIKeyYHXMCWZCJAVVGY-UHFFFAOYSA-N
XLogP16.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.14
LogP ≤ 516.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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
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
5-[1-(butylamino)ethenyl]-N-[1-(2-methylphenyl)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]aniline;2-methylhex-1-ene
CID 144514353
4-methyl-3-(thiophene-2-carbonylamino)benzoate
CID 5122270
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
N-[4-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 38687361
butane;N-[1-(2-cyclopropyl-3H-pyrrol-5-yl)ethenyl]-5-[1-(heptan-4-ylamino)ethenyl]-2-methylaniline;ethene;propane;1,2-xylene
CID 144514379
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
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
5-[1-(butylamino)ethenyl]-N-(1-cyclopenta-1,3-dien-1-ylethenyl)-2-methylaniline
CID 144513961
ethyl (E)-3-(1-thiophen-2-ylethenyl)hept-2-enoate
CID 11207797
N-[4-methyl-3-(thiophene-2-carbonylamino)phenyl]thiophene-2-carboxamide
CID 838783

Frequently Asked Questions

What is the IUPAC name of butane;2-methylhex-1-ene;2-methyl-5-prop-1-en-2-yl-N-(1-thiophen-2-ylethenyl)aniline;pentane;1,2-xylene?
The IUPAC name of 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) is butane;2-methylhex-1-ene;2-methyl-5-prop-1-en-2-yl-N-(1-thiophen-2-ylethenyl)aniline;pentane;1,2-xylene.
What is the SMILES notation for butane;2-methylhex-1-ene;2-methyl-5-prop-1-en-2-yl-N-(1-thiophen-2-ylethenyl)aniline;pentane;1,2-xylene?
The canonical SMILES for butane;2-methylhex-1-ene;2-methyl-5-prop-1-en-2-yl-N-(1-thiophen-2-ylethenyl)aniline;pentane;1,2-xylene is C=C(C)CCCC.C=C(C)c1ccc(C)c(NC(=C)c2cccs2)c1.CCCC.CCCC.CCCCC.Cc1ccccc1C.
What is the InChIKey of butane;2-methylhex-1-ene;2-methyl-5-prop-1-en-2-yl-N-(1-thiophen-2-ylethenyl)aniline;pentane;1,2-xylene?
The InChIKey is YHXMCWZCJAVVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS.C8H10.C7H14.C5H12.2C4H10/c1-11(2)14-8-7-12(3)15(10-14)17-13(4)16-6-5-9-18-16;1-7-5-3-4-6-8(7)2;1-4-5-6-7(2)3;1-3-5-4-2;2*1-3-4-2/h5-10,17H,1,4H2,2-3H3;3-6H,1-2H3;2,4-6H2,1,3H3;3-5H2,1-2H3;2*3-4H2,1-2H3.
What are the key properties of butane;2-methylhex-1-ene;2-methyl-5-prop-1-en-2-yl-N-(1-thiophen-2-ylethenyl)aniline;pentane;1,2-xylene?
butane;2-methylhex-1-ene;2-methyl-5-prop-1-en-2-yl-N-(1-thiophen-2-ylethenyl)aniline;pentane;1,2-xylene has a molecular weight of 648.14 g/mol, XLogP of 16.04, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-methylhex-1-ene;2-methyl-5-prop-1-en-2-yl-N-(1-thiophen-2-ylethenyl)aniline;pentane;1,2-xylene is sourced from PubChem (CID 144514343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).