acetylene;2-N-[(Z)-2-amino-1-[4-[4-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine;3-(1-benzylimidazol-4-yl)propanal;ethane;formaldehyde;methanamine;methoxymethane;3-methylbutanal;methyl carbamate

C57H90N10O6 — CID 143630407

IUPACacetylene;2-N-[(Z)-2-amino-1-[4-[4-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine;3-(1-benzylimidazol-4-yl)propanal;ethane;formaldehyde;methanamine;methoxymethane;3-methylbutanal;methyl carbamate
SMILESC#C.C=C(CN(C)CCC)N/C(=C\N)c1ccc(-c2ccc(-c3cnc(CN(C)CCC)[nH]3)cc2)cc1.C=O.CC.CC(C)CC=O.CN.COC.COC(N)=O.O=CCCc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C29H40N6.C13H14N2O.C5H10O.C2H5NO2.C2H6O.C2H6.C2H2.CH5N.CH2O/c1-6-16-34(4)20-22(3)32-27(18-30)25-12-8-23(9-13-25)24-10-14-26(15-11-24)28-19-31-29(33-28)21-35(5)17-7-2;16-8-4-7-13-10-15(11-14-13)9-12-5-2-1-3-6-12;1-5(2)3-4-6;1-5-2(3)4;1-3-2;4*1-2/h8-15,18-19,32H,3,6-7,16-17,20-21,30H2,1-2,4-5H3,(H,31,33);1-3,5-6,8,10-11H,4,7,9H2;4-5H,3H2,1-2H3;1H3,(H2,3,4);1-2H3;1-2H3;1-2H;2H2,1H3;1H2/b27-18-;;;;;;;;
InChIKeyAFTPRAJUANLBBH-UCXMAYMFSA-N
MW1011.41 g/mol
LogP9.22
Rot. Bonds20

About acetylene;2-N-[(Z)-2-amino-1-[4-[4-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine;3-(1-benzylimidazol-4-yl)propanal;ethane;formaldehyde;methanamine;methoxymethane;3-methylbutanal;methyl carbamate

acetylene;2-N-[(Z)-2-amino-1-[4-[4-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine;3-(1-benzylimidazol-4-yl)propanal;ethane;formaldehyde;methanamine;methoxymethane;3-methylbutanal;methyl carbamate (PubChem CID 143630407) has the molecular formula C57H90N10O6 and a molecular weight of 1011.41 g/mol. Its IUPAC name is acetylene;2-N-[(Z)-2-amino-1-[4-[4-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine;3-(1-benzylimidazol-4-yl)propanal;ethane;formaldehyde;methanamine;methoxymethane;3-methylbutanal;methyl carbamate.

Molecular Properties

Compound Nameacetylene;2-N-[(Z)-2-amino-1-[4-[4-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine;3-(1-benzylimidazol-4-yl)propanal;ethane;formaldehyde;methanamine;methoxymethane;3-methylbutanal;methyl carbamate
PubChem CID143630407
Molecular FormulaC57H90N10O6
Molecular Weight1011.41 g/mol
Exact Mass1010.70
IUPAC Nameacetylene;2-N-[(Z)-2-amino-1-[4-[4-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine;3-(1-benzylimidazol-4-yl)propanal;ethane;formaldehyde;methanamine;methoxymethane;3-methylbutanal;methyl carbamate
SMILESC#C.C=C(CN(C)CCC)N/C(=C\N)c1ccc(-c2ccc(-c3cnc(CN(C)CCC)[nH]3)cc2)cc1.C=O.CC.CC(C)CC=O.CN.COC.COC(N)=O.O=CCCc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C29H40N6.C13H14N2O.C5H10O.C2H5NO2.C2H6O.C2H6.C2H2.CH5N.CH2O/c1-6-16-34(4)20-22(3)32-27(18-30)25-12-8-23(9-13-25)24-10-14-26(15-11-24)28-19-31-29(33-28)21-35(5)17-7-2;16-8-4-7-13-10-15(11-14-13)9-12-5-2-1-3-6-12;1-5(2)3-4-6;1-5-2(3)4;1-3-2;4*1-2/h8-15,18-19,32H,3,6-7,16-17,20-21,30H2,1-2,4-5H3,(H,31,33);1-3,5-6,8,10-11H,4,7,9H2;4-5H,3H2,1-2H3;1H3,(H2,3,4);1-2H3;1-2H3;1-2H;2H2,1H3;1H2/b27-18-;;;;;;;;
InChIKeyAFTPRAJUANLBBH-UCXMAYMFSA-N
XLogP9.22
TPSA229.81 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.41
LogP ≤ 59.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;2-N-[(Z)-2-amino-1-[4-[4-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine;3-(1-benzylimidazol-4-yl)propanal;ethane;formaldehyde;methanamine;methoxymethane;3-methylbutanal;methyl carbamate?
The IUPAC name of acetylene;2-N-[(Z)-2-amino-1-[4-[4-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine;3-(1-benzylimidazol-4-yl)propanal;ethane;formaldehyde;methanamine;methoxymethane;3-methylbutanal;methyl carbamate (CID 143630407) is acetylene;2-N-[(Z)-2-amino-1-[4-[4-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine;3-(1-benzylimidazol-4-yl)propanal;ethane;formaldehyde;methanamine;methoxymethane;3-methylbutanal;methyl carbamate.
What is the SMILES notation for acetylene;2-N-[(Z)-2-amino-1-[4-[4-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine;3-(1-benzylimidazol-4-yl)propanal;ethane;formaldehyde;methanamine;methoxymethane;3-methylbutanal;methyl carbamate?
The canonical SMILES for acetylene;2-N-[(Z)-2-amino-1-[4-[4-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine;3-(1-benzylimidazol-4-yl)propanal;ethane;formaldehyde;methanamine;methoxymethane;3-methylbutanal;methyl carbamate is C#C.C=C(CN(C)CCC)N/C(=C\N)c1ccc(-c2ccc(-c3cnc(CN(C)CCC)[nH]3)cc2)cc1.C=O.CC.CC(C)CC=O.CN.COC.COC(N)=O.O=CCCc1cn(Cc2ccccc2)cn1.
What is the InChIKey of acetylene;2-N-[(Z)-2-amino-1-[4-[4-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine;3-(1-benzylimidazol-4-yl)propanal;ethane;formaldehyde;methanamine;methoxymethane;3-methylbutanal;methyl carbamate?
The InChIKey is AFTPRAJUANLBBH-UCXMAYMFSA-N. The full InChI is InChI=1S/C29H40N6.C13H14N2O.C5H10O.C2H5NO2.C2H6O.C2H6.C2H2.CH5N.CH2O/c1-6-16-34(4)20-22(3)32-27(18-30)25-12-8-23(9-13-25)24-10-14-26(15-11-24)28-19-31-29(33-28)21-35(5)17-7-2;16-8-4-7-13-10-15(11-14-13)9-12-5-2-1-3-6-12;1-5(2)3-4-6;1-5-2(3)4;1-3-2;4*1-2/h8-15,18-19,32H,3,6-7,16-17,20-21,30H2,1-2,4-5H3,(H,31,33);1-3,5-6,8,10-11H,4,7,9H2;4-5H,3H2,1-2H3;1H3,(H2,3,4);1-2H3;1-2H3;1-2H;2H2,1H3;1H2/b27-18-;;;;;;;;.
What are the key properties of acetylene;2-N-[(Z)-2-amino-1-[4-[4-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine;3-(1-benzylimidazol-4-yl)propanal;ethane;formaldehyde;methanamine;methoxymethane;3-methylbutanal;methyl carbamate?
acetylene;2-N-[(Z)-2-amino-1-[4-[4-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine;3-(1-benzylimidazol-4-yl)propanal;ethane;formaldehyde;methanamine;methoxymethane;3-methylbutanal;methyl carbamate has a molecular weight of 1011.41 g/mol, XLogP of 9.22, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-N-[(Z)-2-amino-1-[4-[4-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine;3-(1-benzylimidazol-4-yl)propanal;ethane;formaldehyde;methanamine;methoxymethane;3-methylbutanal;methyl carbamate is sourced from PubChem (CID 143630407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).