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

C41H60N2 — CID 144514373

IUPACbutane;1-butyl-2-methylbenzene;2-methyl-5-(10-methyl-7-methylideneundeca-1,10-dien-2-yl)-N-[1-(1H-pyrrol-2-yl)ethenyl]aniline
SMILESC=C(C)CCC(=C)CCCCC(=C)c1ccc(C)c(NC(=C)c2ccc[nH]2)c1.CCCC.CCCCc1ccccc1C
InChIInChI=1S/C26H34N2.C11H16.C4H10/c1-19(2)13-14-20(3)10-7-8-11-21(4)24-16-15-22(5)26(18-24)28-23(6)25-12-9-17-27-25;1-3-4-8-11-9-6-5-7-10(11)2;1-3-4-2/h9,12,15-18,27-28H,1,3-4,6-8,10-11,13-14H2,2,5H3;5-7,9H,3-4,8H2,1-2H3;3-4H2,1-2H3
InChIKeyPJLVTTBLILOUGM-UHFFFAOYSA-N
MW580.95 g/mol
LogP13.04
Rot. Bonds16

About 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

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 (PubChem CID 144514373) has the molecular formula C41H60N2 and a molecular weight of 580.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutane;1-butyl-2-methylbenzene;2-methyl-5-(10-methyl-7-methylideneundeca-1,10-dien-2-yl)-N-[1-(1H-pyrrol-2-yl)ethenyl]aniline
PubChem CID144514373
Molecular FormulaC41H60N2
Molecular Weight580.95 g/mol
Exact Mass580.48
IUPAC Namebutane;1-butyl-2-methylbenzene;2-methyl-5-(10-methyl-7-methylideneundeca-1,10-dien-2-yl)-N-[1-(1H-pyrrol-2-yl)ethenyl]aniline
SMILESC=C(C)CCC(=C)CCCCC(=C)c1ccc(C)c(NC(=C)c2ccc[nH]2)c1.CCCC.CCCCc1ccccc1C
InChIInChI=1S/C26H34N2.C11H16.C4H10/c1-19(2)13-14-20(3)10-7-8-11-21(4)24-16-15-22(5)26(18-24)28-23(6)25-12-9-17-27-25;1-3-4-8-11-9-6-5-7-10(11)2;1-3-4-2/h9,12,15-18,27-28H,1,3-4,6-8,10-11,13-14H2,2,5H3;5-7,9H,3-4,8H2,1-2H3;3-4H2,1-2H3
InChIKeyPJLVTTBLILOUGM-UHFFFAOYSA-N
XLogP13.04
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.95
LogP ≤ 513.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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;(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-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-[4-(3-tert-butylphenyl)but-1-en-2-yl]-2-methylbenzene;1-butyl-2-methylbenzene;(3E,5Z)-2,3-dimethylhepta-1,3,5-triene
CID 144513860
1-[5-(3,4-dimethylphenyl)pent-1-en-2-yl]-4-hept-1-en-2-yl-2-methylbenzene
CID 91498311
1-methyl-2-[2-(2-methylphenyl)ethyl]benzene;2-methylprop-2-en-1-ol
CID 169131564
1-methyl-2-pentylbenzene
CID 524553
1-butyl-2-methylbenzene;ethane;propane
CID 142102479
1,2-dimethyl-4-(4-methylidenedodecyl)benzene
CID 123685669
1-butyl-3-hex-1-en-2-ylbenzene
CID 157480093
6-methyl-1-(2-methylphenyl)hept-6-en-3-one
CID 105129887
N'-(4-butylbenzoyl)-1H-pyrrole-2-carbohydrazide
CID 8968206

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)CCC(=C)CCCCC(=C)c1ccc(C)c(NC(=C)c2ccc[nH]2)c1.CCCC.CCCCc1ccccc1C.
What is the InChIKey of 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?
The InChIKey is PJLVTTBLILOUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2.C11H16.C4H10/c1-19(2)13-14-20(3)10-7-8-11-21(4)24-16-15-22(5)26(18-24)28-23(6)25-12-9-17-27-25;1-3-4-8-11-9-6-5-7-10(11)2;1-3-4-2/h9,12,15-18,27-28H,1,3-4,6-8,10-11,13-14H2,2,5H3;5-7,9H,3-4,8H2,1-2H3;3-4H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 580.95 g/mol, XLogP of 13.04, 16 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144514373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).