3-N-[2-[3-aminoprop-1-en-2-yl(ethenyl)amino]ethyl]-2-N-[1-[3-[1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-3-(2-methanidyl-2-methylpropyl)indol-5-yl]-5-methylphenyl]but-3-en-2-yl]-3-N,4-dimethylpent-1-ene-2,3-diamine;N'-methylbutane-1,4-diamine;methylidenechromium

C53H83CrN8- — CID 165399612

IUPAC3-N-[2-[3-aminoprop-1-en-2-yl(ethenyl)amino]ethyl]-2-N-[1-[3-[1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-3-(2-methanidyl-2-methylpropyl)indol-5-yl]-5-methylphenyl]but-3-en-2-yl]-3-N,4-dimethylpent-1-ene-2,3-diamine;N'-methylbutane-1,4-diamine;methylidenechromium
SMILESC=CC(Cc1cc(C)cc(-c2ccc3c(c2)c(CC([CH2-])(C)C)c(C2=C(CC)NCC=C2)n3CC)c1)NC(=C)C(C(C)C)N(C)CCN(C=C)C(=C)CN.C=[Cr].CNCCCCN
InChIInChI=1S/C47H67N6.C5H14N2.CH2.Cr/c1-14-39(50-35(9)45(32(5)6)51(13)23-24-52(16-3)34(8)31-48)28-36-25-33(7)26-38(27-36)37-20-21-44-41(29-37)42(30-47(10,11)12)46(53(44)17-4)40-19-18-22-49-43(40)15-2;1-7-5-3-2-4-6;;/h14,16,18-21,25-27,29,32,39,45,49-50H,1,3,8-10,15,17,22-24,28,30-31,48H2,2,4-7,11-13H3;7H,2-6H2,1H3;1H2;/q-1;;;
InChIKeyQXJXWDVDALAGPH-UHFFFAOYSA-N
MW884.30 g/mol
LogP9.30
Rot. Bonds24

About 3-N-[2-[3-aminoprop-1-en-2-yl(ethenyl)amino]ethyl]-2-N-[1-[3-[1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-3-(2-methanidyl-2-methylpropyl)indol-5-yl]-5-methylphenyl]but-3-en-2-yl]-3-N,4-dimethylpent-1-ene-2,3-diamine;N'-methylbutane-1,4-diamine;methylidenechromium

3-N-[2-[3-aminoprop-1-en-2-yl(ethenyl)amino]ethyl]-2-N-[1-[3-[1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-3-(2-methanidyl-2-methylpropyl)indol-5-yl]-5-methylphenyl]but-3-en-2-yl]-3-N,4-dimethylpent-1-ene-2,3-diamine;N'-methylbutane-1,4-diamine;methylidenechromium (PubChem CID 165399612) has the molecular formula C53H83CrN8- and a molecular weight of 884.30 g/mol. Its IUPAC name is 3-N-[2-[3-aminoprop-1-en-2-yl(ethenyl)amino]ethyl]-2-N-[1-[3-[1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-3-(2-methanidyl-2-methylpropyl)indol-5-yl]-5-methylphenyl]but-3-en-2-yl]-3-N,4-dimethylpent-1-ene-2,3-diamine;N'-methylbutane-1,4-diamine;methylidenechromium.

Molecular Properties

Compound Name3-N-[2-[3-aminoprop-1-en-2-yl(ethenyl)amino]ethyl]-2-N-[1-[3-[1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-3-(2-methanidyl-2-methylpropyl)indol-5-yl]-5-methylphenyl]but-3-en-2-yl]-3-N,4-dimethylpent-1-ene-2,3-diamine;N'-methylbutane-1,4-diamine;methylidenechromium
PubChem CID165399612
Molecular FormulaC53H83CrN8-
Molecular Weight884.30 g/mol
Exact Mass883.62
IUPAC Name3-N-[2-[3-aminoprop-1-en-2-yl(ethenyl)amino]ethyl]-2-N-[1-[3-[1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-3-(2-methanidyl-2-methylpropyl)indol-5-yl]-5-methylphenyl]but-3-en-2-yl]-3-N,4-dimethylpent-1-ene-2,3-diamine;N'-methylbutane-1,4-diamine;methylidenechromium
SMILESC=CC(Cc1cc(C)cc(-c2ccc3c(c2)c(CC([CH2-])(C)C)c(C2=C(CC)NCC=C2)n3CC)c1)NC(=C)C(C(C)C)N(C)CCN(C=C)C(=C)CN.C=[Cr].CNCCCCN
InChIInChI=1S/C47H67N6.C5H14N2.CH2.Cr/c1-14-39(50-35(9)45(32(5)6)51(13)23-24-52(16-3)34(8)31-48)28-36-25-33(7)26-38(27-36)37-20-21-44-41(29-37)42(30-47(10,11)12)46(53(44)17-4)40-19-18-22-49-43(40)15-2;1-7-5-3-2-4-6;;/h14,16,18-21,25-27,29,32,39,45,49-50H,1,3,8-10,15,17,22-24,28,30-31,48H2,2,4-7,11-13H3;7H,2-6H2,1H3;1H2;/q-1;;;
InChIKeyQXJXWDVDALAGPH-UHFFFAOYSA-N
XLogP9.30
TPSA99.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.30
LogP ≤ 59.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[3-aminoprop-1-en-2-yl(ethenyl)amino]ethyl]-2-N-[1-[3-[1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-3-(2-methanidyl-2-methylpropyl)indol-5-yl]-5-methylphenyl]but-3-en-2-yl]-3-N,4-dimethylpent-1-ene-2,3-diamine;N'-methylbutane-1,4-diamine;methylidenechromium?
The IUPAC name of 3-N-[2-[3-aminoprop-1-en-2-yl(ethenyl)amino]ethyl]-2-N-[1-[3-[1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-3-(2-methanidyl-2-methylpropyl)indol-5-yl]-5-methylphenyl]but-3-en-2-yl]-3-N,4-dimethylpent-1-ene-2,3-diamine;N'-methylbutane-1,4-diamine;methylidenechromium (CID 165399612) is 3-N-[2-[3-aminoprop-1-en-2-yl(ethenyl)amino]ethyl]-2-N-[1-[3-[1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-3-(2-methanidyl-2-methylpropyl)indol-5-yl]-5-methylphenyl]but-3-en-2-yl]-3-N,4-dimethylpent-1-ene-2,3-diamine;N'-methylbutane-1,4-diamine;methylidenechromium.
What is the SMILES notation for 3-N-[2-[3-aminoprop-1-en-2-yl(ethenyl)amino]ethyl]-2-N-[1-[3-[1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-3-(2-methanidyl-2-methylpropyl)indol-5-yl]-5-methylphenyl]but-3-en-2-yl]-3-N,4-dimethylpent-1-ene-2,3-diamine;N'-methylbutane-1,4-diamine;methylidenechromium?
The canonical SMILES for 3-N-[2-[3-aminoprop-1-en-2-yl(ethenyl)amino]ethyl]-2-N-[1-[3-[1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-3-(2-methanidyl-2-methylpropyl)indol-5-yl]-5-methylphenyl]but-3-en-2-yl]-3-N,4-dimethylpent-1-ene-2,3-diamine;N'-methylbutane-1,4-diamine;methylidenechromium is C=CC(Cc1cc(C)cc(-c2ccc3c(c2)c(CC([CH2-])(C)C)c(C2=C(CC)NCC=C2)n3CC)c1)NC(=C)C(C(C)C)N(C)CCN(C=C)C(=C)CN.C=[Cr].CNCCCCN.
What is the InChIKey of 3-N-[2-[3-aminoprop-1-en-2-yl(ethenyl)amino]ethyl]-2-N-[1-[3-[1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-3-(2-methanidyl-2-methylpropyl)indol-5-yl]-5-methylphenyl]but-3-en-2-yl]-3-N,4-dimethylpent-1-ene-2,3-diamine;N'-methylbutane-1,4-diamine;methylidenechromium?
The InChIKey is QXJXWDVDALAGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H67N6.C5H14N2.CH2.Cr/c1-14-39(50-35(9)45(32(5)6)51(13)23-24-52(16-3)34(8)31-48)28-36-25-33(7)26-38(27-36)37-20-21-44-41(29-37)42(30-47(10,11)12)46(53(44)17-4)40-19-18-22-49-43(40)15-2;1-7-5-3-2-4-6;;/h14,16,18-21,25-27,29,32,39,45,49-50H,1,3,8-10,15,17,22-24,28,30-31,48H2,2,4-7,11-13H3;7H,2-6H2,1H3;1H2;/q-1;;;.
What are the key properties of 3-N-[2-[3-aminoprop-1-en-2-yl(ethenyl)amino]ethyl]-2-N-[1-[3-[1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-3-(2-methanidyl-2-methylpropyl)indol-5-yl]-5-methylphenyl]but-3-en-2-yl]-3-N,4-dimethylpent-1-ene-2,3-diamine;N'-methylbutane-1,4-diamine;methylidenechromium?
3-N-[2-[3-aminoprop-1-en-2-yl(ethenyl)amino]ethyl]-2-N-[1-[3-[1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-3-(2-methanidyl-2-methylpropyl)indol-5-yl]-5-methylphenyl]but-3-en-2-yl]-3-N,4-dimethylpent-1-ene-2,3-diamine;N'-methylbutane-1,4-diamine;methylidenechromium has a molecular weight of 884.30 g/mol, XLogP of 9.30, 24 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[3-aminoprop-1-en-2-yl(ethenyl)amino]ethyl]-2-N-[1-[3-[1-ethyl-2-(6-ethyl-1,2-dihydropyridin-5-yl)-3-(2-methanidyl-2-methylpropyl)indol-5-yl]-5-methylphenyl]but-3-en-2-yl]-3-N,4-dimethylpent-1-ene-2,3-diamine;N'-methylbutane-1,4-diamine;methylidenechromium is sourced from PubChem (CID 165399612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).