ethane;5-ethenylbenzene-1,3-diamine;3-ethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-methylhept-2-ene;(E)-pent-2-en-2-amine

C52H93N3 — CID 145148502

IUPACethane;5-ethenylbenzene-1,3-diamine;3-ethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-methylhept-2-ene;(E)-pent-2-en-2-amine
SMILESC=Cc1cc(N)cc(N)c1.CC.CC/C=C(\C)N.CCC1CCC2(C)C(C=CC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.CCCCC=C(C)C
InChIInChI=1S/C29H50.C8H10N2.C8H16.C5H11N.C2H6/c1-7-22-15-17-28(5)23(19-22)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)29(26,6)18-16-27(24)28;1-2-6-3-7(9)5-8(10)4-6;1-4-5-6-7-8(2)3;1-3-4-5(2)6;1-2/h11-12,20-27H,7-10,13-19H2,1-6H3;2-5H,1,9-10H2;7H,4-6H2,1-3H3;4H,3,6H2,1-2H3;1-2H3/b;;;5-4+;
InChIKeyFUFNBDQQDIXXOW-LXDGTOLWSA-N
MW760.34 g/mol
LogP15.83
Rot. Bonds11

About ethane;5-ethenylbenzene-1,3-diamine;3-ethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-methylhept-2-ene;(E)-pent-2-en-2-amine

ethane;5-ethenylbenzene-1,3-diamine;3-ethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-methylhept-2-ene;(E)-pent-2-en-2-amine (PubChem CID 145148502) has the molecular formula C52H93N3 and a molecular weight of 760.34 g/mol. Its IUPAC name is ethane;5-ethenylbenzene-1,3-diamine;3-ethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-methylhept-2-ene;(E)-pent-2-en-2-amine.

Molecular Properties

Compound Nameethane;5-ethenylbenzene-1,3-diamine;3-ethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-methylhept-2-ene;(E)-pent-2-en-2-amine
PubChem CID145148502
Molecular FormulaC52H93N3
Molecular Weight760.34 g/mol
Exact Mass759.74
IUPAC Nameethane;5-ethenylbenzene-1,3-diamine;3-ethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-methylhept-2-ene;(E)-pent-2-en-2-amine
SMILESC=Cc1cc(N)cc(N)c1.CC.CC/C=C(\C)N.CCC1CCC2(C)C(C=CC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.CCCCC=C(C)C
InChIInChI=1S/C29H50.C8H10N2.C8H16.C5H11N.C2H6/c1-7-22-15-17-28(5)23(19-22)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)29(26,6)18-16-27(24)28;1-2-6-3-7(9)5-8(10)4-6;1-4-5-6-7-8(2)3;1-3-4-5(2)6;1-2/h11-12,20-27H,7-10,13-19H2,1-6H3;2-5H,1,9-10H2;7H,4-6H2,1-3H3;4H,3,6H2,1-2H3;1-2H3/b;;;5-4+;
InChIKeyFUFNBDQQDIXXOW-LXDGTOLWSA-N
XLogP15.83
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.34
LogP ≤ 515.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;5-ethenylbenzene-1,3-diamine;3-ethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-methylhept-2-ene;(E)-pent-2-en-2-amine with MolForge

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Related Compounds

5-[3-[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine;methanamine;5-prop-1-en-2-ylbenzene-1,3-diamine
CID 144827262
1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine
CID 144635754
4-[[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethenamine
CID 144677019
(3E,5Z)-6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hepta-1,3,5-triene-3,5-diamine
CID 159177811
4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethane;(3E)-hexa-3,5-diene-2,4-diamine
CID 145148493
4-[[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethanamine
CID 144508066
(E)-1-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,4-dihydroxynonadec-5-en-2-one
CID 145097788
3,5-diaminophenol;pentane;4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 144809450
[(3S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-methylcarbamate
CID 58789992
[4-[4-[[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]benzoyl]oxyphenyl] 4-ethoxybenzoate
CID 59678025
3-O-[2-[[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 1-O-hexadecyl propanedioate
CID 102295030
[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 3,5-diaminobenzoate
CID 174694092

Frequently Asked Questions

What is the IUPAC name of ethane;5-ethenylbenzene-1,3-diamine;3-ethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-methylhept-2-ene;(E)-pent-2-en-2-amine?
The IUPAC name of ethane;5-ethenylbenzene-1,3-diamine;3-ethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-methylhept-2-ene;(E)-pent-2-en-2-amine (CID 145148502) is ethane;5-ethenylbenzene-1,3-diamine;3-ethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-methylhept-2-ene;(E)-pent-2-en-2-amine.
What is the SMILES notation for ethane;5-ethenylbenzene-1,3-diamine;3-ethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-methylhept-2-ene;(E)-pent-2-en-2-amine?
The canonical SMILES for ethane;5-ethenylbenzene-1,3-diamine;3-ethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-methylhept-2-ene;(E)-pent-2-en-2-amine is C=Cc1cc(N)cc(N)c1.CC.CC/C=C(\C)N.CCC1CCC2(C)C(C=CC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.CCCCC=C(C)C.
What is the InChIKey of ethane;5-ethenylbenzene-1,3-diamine;3-ethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-methylhept-2-ene;(E)-pent-2-en-2-amine?
The InChIKey is FUFNBDQQDIXXOW-LXDGTOLWSA-N. The full InChI is InChI=1S/C29H50.C8H10N2.C8H16.C5H11N.C2H6/c1-7-22-15-17-28(5)23(19-22)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)29(26,6)18-16-27(24)28;1-2-6-3-7(9)5-8(10)4-6;1-4-5-6-7-8(2)3;1-3-4-5(2)6;1-2/h11-12,20-27H,7-10,13-19H2,1-6H3;2-5H,1,9-10H2;7H,4-6H2,1-3H3;4H,3,6H2,1-2H3;1-2H3/b;;;5-4+;.
What are the key properties of ethane;5-ethenylbenzene-1,3-diamine;3-ethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-methylhept-2-ene;(E)-pent-2-en-2-amine?
ethane;5-ethenylbenzene-1,3-diamine;3-ethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-methylhept-2-ene;(E)-pent-2-en-2-amine has a molecular weight of 760.34 g/mol, XLogP of 15.83, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethenylbenzene-1,3-diamine;3-ethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-methylhept-2-ene;(E)-pent-2-en-2-amine is sourced from PubChem (CID 145148502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).