butane;N-[1-(2-cyclopropyl-3H-pyrrol-5-yl)ethenyl]-5-[1-(heptan-4-ylamino)ethenyl]-2-methylaniline;ethene;propane;1,2-xylene

C48H81N3 — CID 144514379

IUPACbutane;N-[1-(2-cyclopropyl-3H-pyrrol-5-yl)ethenyl]-5-[1-(heptan-4-ylamino)ethenyl]-2-methylaniline;ethene;propane;1,2-xylene
SMILESC=C.C=C.C=C(Nc1cc(C(=C)NC(CCC)CCC)ccc1C)C1=CCC(C2CC2)=N1.CCC.CCCC.CCCC.Cc1ccccc1C
InChIInChI=1S/C25H35N3.C8H10.2C4H10.C3H8.2C2H4/c1-6-8-22(9-7-2)26-18(4)21-11-10-17(3)25(16-21)27-19(5)23-14-15-24(28-23)20-12-13-20;1-7-5-3-4-6-8(7)2;2*1-3-4-2;1-3-2;2*1-2/h10-11,14,16,20,22,26-27H,4-9,12-13,15H2,1-3H3;3-6H,1-2H3;2*3-4H2,1-2H3;3H2,1-2H3;2*1-2H2
InChIKeyTZEXWQWSYTYOTQ-UHFFFAOYSA-N
MW700.20 g/mol
LogP15.53
Rot. Bonds13

About butane;N-[1-(2-cyclopropyl-3H-pyrrol-5-yl)ethenyl]-5-[1-(heptan-4-ylamino)ethenyl]-2-methylaniline;ethene;propane;1,2-xylene

butane;N-[1-(2-cyclopropyl-3H-pyrrol-5-yl)ethenyl]-5-[1-(heptan-4-ylamino)ethenyl]-2-methylaniline;ethene;propane;1,2-xylene (PubChem CID 144514379) has the molecular formula C48H81N3 and a molecular weight of 700.20 g/mol. Its IUPAC name is butane;N-[1-(2-cyclopropyl-3H-pyrrol-5-yl)ethenyl]-5-[1-(heptan-4-ylamino)ethenyl]-2-methylaniline;ethene;propane;1,2-xylene.

Molecular Properties

Compound Namebutane;N-[1-(2-cyclopropyl-3H-pyrrol-5-yl)ethenyl]-5-[1-(heptan-4-ylamino)ethenyl]-2-methylaniline;ethene;propane;1,2-xylene
PubChem CID144514379
Molecular FormulaC48H81N3
Molecular Weight700.20 g/mol
Exact Mass699.64
IUPAC Namebutane;N-[1-(2-cyclopropyl-3H-pyrrol-5-yl)ethenyl]-5-[1-(heptan-4-ylamino)ethenyl]-2-methylaniline;ethene;propane;1,2-xylene
SMILESC=C.C=C.C=C(Nc1cc(C(=C)NC(CCC)CCC)ccc1C)C1=CCC(C2CC2)=N1.CCC.CCCC.CCCC.Cc1ccccc1C
InChIInChI=1S/C25H35N3.C8H10.2C4H10.C3H8.2C2H4/c1-6-8-22(9-7-2)26-18(4)21-11-10-17(3)25(16-21)27-19(5)23-14-15-24(28-23)20-12-13-20;1-7-5-3-4-6-8(7)2;2*1-3-4-2;1-3-2;2*1-2/h10-11,14,16,20,22,26-27H,4-9,12-13,15H2,1-3H3;3-6H,1-2H3;2*3-4H2,1-2H3;3H2,1-2H3;2*1-2H2
InChIKeyTZEXWQWSYTYOTQ-UHFFFAOYSA-N
XLogP15.53
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.20
LogP ≤ 515.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;N-[1-(2-cyclopropyl-3H-pyrrol-5-yl)ethenyl]-5-[1-(heptan-4-ylamino)ethenyl]-2-methylaniline;ethene;propane;1,2-xylene?
The IUPAC name of 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) is butane;N-[1-(2-cyclopropyl-3H-pyrrol-5-yl)ethenyl]-5-[1-(heptan-4-ylamino)ethenyl]-2-methylaniline;ethene;propane;1,2-xylene.
What is the SMILES notation for butane;N-[1-(2-cyclopropyl-3H-pyrrol-5-yl)ethenyl]-5-[1-(heptan-4-ylamino)ethenyl]-2-methylaniline;ethene;propane;1,2-xylene?
The canonical SMILES for butane;N-[1-(2-cyclopropyl-3H-pyrrol-5-yl)ethenyl]-5-[1-(heptan-4-ylamino)ethenyl]-2-methylaniline;ethene;propane;1,2-xylene is C=C.C=C.C=C(Nc1cc(C(=C)NC(CCC)CCC)ccc1C)C1=CCC(C2CC2)=N1.CCC.CCCC.CCCC.Cc1ccccc1C.
What is the InChIKey of butane;N-[1-(2-cyclopropyl-3H-pyrrol-5-yl)ethenyl]-5-[1-(heptan-4-ylamino)ethenyl]-2-methylaniline;ethene;propane;1,2-xylene?
The InChIKey is TZEXWQWSYTYOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3.C8H10.2C4H10.C3H8.2C2H4/c1-6-8-22(9-7-2)26-18(4)21-11-10-17(3)25(16-21)27-19(5)23-14-15-24(28-23)20-12-13-20;1-7-5-3-4-6-8(7)2;2*1-3-4-2;1-3-2;2*1-2/h10-11,14,16,20,22,26-27H,4-9,12-13,15H2,1-3H3;3-6H,1-2H3;2*3-4H2,1-2H3;3H2,1-2H3;2*1-2H2.
What are the key properties of butane;N-[1-(2-cyclopropyl-3H-pyrrol-5-yl)ethenyl]-5-[1-(heptan-4-ylamino)ethenyl]-2-methylaniline;ethene;propane;1,2-xylene?
butane;N-[1-(2-cyclopropyl-3H-pyrrol-5-yl)ethenyl]-5-[1-(heptan-4-ylamino)ethenyl]-2-methylaniline;ethene;propane;1,2-xylene has a molecular weight of 700.20 g/mol, XLogP of 15.53, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-[1-(2-cyclopropyl-3H-pyrrol-5-yl)ethenyl]-5-[1-(heptan-4-ylamino)ethenyl]-2-methylaniline;ethene;propane;1,2-xylene is sourced from PubChem (CID 144514379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).