1,4-bis(ethenyl)benzene;1-bromobutane;9-(4-butan-2-ylphenyl)-2,2-dimethyl-N-(4-methylpentyl)undecanamide;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;methane;bromide

C58H111Br2N3O2 — CID 161215205

IUPAC1,4-bis(ethenyl)benzene;1-bromobutane;9-(4-butan-2-ylphenyl)-2,2-dimethyl-N-(4-methylpentyl)undecanamide;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;methane;bromide
SMILESC.C.C.C.C.C.C=C(C)C(=O)NCCCN(C)C.C=Cc1ccc(C=C)cc1.CCCCBr.[Br-].[CH2+]C(C)CCCNC(=O)C(C)(C)CCCCCCC(CC)c1ccc(C(C)CC)cc1
InChIInChI=1S/C29H49NO.C10H10.C9H18N2O.C4H9Br.6CH4.BrH/c1-8-24(5)26-17-19-27(20-18-26)25(9-2)16-12-10-11-13-21-29(6,7)28(31)30-22-14-15-23(3)4;1-3-9-5-7-10(4-2)8-6-9;1-8(2)9(12)10-6-5-7-11(3)4;1-2-3-4-5;;;;;;;/h17-20,23-25H,3,8-16,21-22H2,1-2,4-7H3;3-8H,1-2H2;1,5-7H2,2-4H3,(H,10,12);2-4H2,1H3;6*1H4;1H
InChIKeyTTYMHOPBILMACE-UHFFFAOYSA-N
MW1042.35 g/mol
LogP15.03
Rot. Bonds25

About 1,4-bis(ethenyl)benzene;1-bromobutane;9-(4-butan-2-ylphenyl)-2,2-dimethyl-N-(4-methylpentyl)undecanamide;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;methane;bromide

1,4-bis(ethenyl)benzene;1-bromobutane;9-(4-butan-2-ylphenyl)-2,2-dimethyl-N-(4-methylpentyl)undecanamide;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;methane;bromide (PubChem CID 161215205) has the molecular formula C58H111Br2N3O2 and a molecular weight of 1042.35 g/mol. Its IUPAC name is 1,4-bis(ethenyl)benzene;1-bromobutane;9-(4-butan-2-ylphenyl)-2,2-dimethyl-N-(4-methylpentyl)undecanamide;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;methane;bromide.

Molecular Properties

Compound Name1,4-bis(ethenyl)benzene;1-bromobutane;9-(4-butan-2-ylphenyl)-2,2-dimethyl-N-(4-methylpentyl)undecanamide;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;methane;bromide
PubChem CID161215205
Molecular FormulaC58H111Br2N3O2
Molecular Weight1042.35 g/mol
Exact Mass1039.70
IUPAC Name1,4-bis(ethenyl)benzene;1-bromobutane;9-(4-butan-2-ylphenyl)-2,2-dimethyl-N-(4-methylpentyl)undecanamide;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;methane;bromide
SMILESC.C.C.C.C.C.C=C(C)C(=O)NCCCN(C)C.C=Cc1ccc(C=C)cc1.CCCCBr.[Br-].[CH2+]C(C)CCCNC(=O)C(C)(C)CCCCCCC(CC)c1ccc(C(C)CC)cc1
InChIInChI=1S/C29H49NO.C10H10.C9H18N2O.C4H9Br.6CH4.BrH/c1-8-24(5)26-17-19-27(20-18-26)25(9-2)16-12-10-11-13-21-29(6,7)28(31)30-22-14-15-23(3)4;1-3-9-5-7-10(4-2)8-6-9;1-8(2)9(12)10-6-5-7-11(3)4;1-2-3-4-5;;;;;;;/h17-20,23-25H,3,8-16,21-22H2,1-2,4-7H3;3-8H,1-2H2;1,5-7H2,2-4H3,(H,10,12);2-4H2,1H3;6*1H4;1H
InChIKeyTTYMHOPBILMACE-UHFFFAOYSA-N
XLogP15.03
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.35
LogP ≤ 515.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(ethenyl)benzene;1-bromobutane;9-(4-butan-2-ylphenyl)-2,2-dimethyl-N-(4-methylpentyl)undecanamide;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;methane;bromide?
The IUPAC name of 1,4-bis(ethenyl)benzene;1-bromobutane;9-(4-butan-2-ylphenyl)-2,2-dimethyl-N-(4-methylpentyl)undecanamide;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;methane;bromide (CID 161215205) is 1,4-bis(ethenyl)benzene;1-bromobutane;9-(4-butan-2-ylphenyl)-2,2-dimethyl-N-(4-methylpentyl)undecanamide;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;methane;bromide.
What is the SMILES notation for 1,4-bis(ethenyl)benzene;1-bromobutane;9-(4-butan-2-ylphenyl)-2,2-dimethyl-N-(4-methylpentyl)undecanamide;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;methane;bromide?
The canonical SMILES for 1,4-bis(ethenyl)benzene;1-bromobutane;9-(4-butan-2-ylphenyl)-2,2-dimethyl-N-(4-methylpentyl)undecanamide;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;methane;bromide is C.C.C.C.C.C.C=C(C)C(=O)NCCCN(C)C.C=Cc1ccc(C=C)cc1.CCCCBr.[Br-].[CH2+]C(C)CCCNC(=O)C(C)(C)CCCCCCC(CC)c1ccc(C(C)CC)cc1.
What is the InChIKey of 1,4-bis(ethenyl)benzene;1-bromobutane;9-(4-butan-2-ylphenyl)-2,2-dimethyl-N-(4-methylpentyl)undecanamide;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;methane;bromide?
The InChIKey is TTYMHOPBILMACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO.C10H10.C9H18N2O.C4H9Br.6CH4.BrH/c1-8-24(5)26-17-19-27(20-18-26)25(9-2)16-12-10-11-13-21-29(6,7)28(31)30-22-14-15-23(3)4;1-3-9-5-7-10(4-2)8-6-9;1-8(2)9(12)10-6-5-7-11(3)4;1-2-3-4-5;;;;;;;/h17-20,23-25H,3,8-16,21-22H2,1-2,4-7H3;3-8H,1-2H2;1,5-7H2,2-4H3,(H,10,12);2-4H2,1H3;6*1H4;1H.
What are the key properties of 1,4-bis(ethenyl)benzene;1-bromobutane;9-(4-butan-2-ylphenyl)-2,2-dimethyl-N-(4-methylpentyl)undecanamide;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;methane;bromide?
1,4-bis(ethenyl)benzene;1-bromobutane;9-(4-butan-2-ylphenyl)-2,2-dimethyl-N-(4-methylpentyl)undecanamide;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;methane;bromide has a molecular weight of 1042.35 g/mol, XLogP of 15.03, 25 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(ethenyl)benzene;1-bromobutane;9-(4-butan-2-ylphenyl)-2,2-dimethyl-N-(4-methylpentyl)undecanamide;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;methane;bromide is sourced from PubChem (CID 161215205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).