(7Z)-1-ethenyl-3-ethyl-2-methyl-7-[[2-methyl-4-[5-(methylamino)hexan-3-yl]cyclohexyl]methylidene]cyclohept-5-ene-1,4-diamine

C27H49N3 — CID 134423470

IUPAC(7Z)-1-ethenyl-3-ethyl-2-methyl-7-[[2-methyl-4-[5-(methylamino)hexan-3-yl]cyclohexyl]methylidene]cyclohept-5-ene-1,4-diamine
SMILESC=CC1(N)/C(=C\C2CCC(C(CC)CC(C)NC)CC2C)C=CC(N)C(CC)C1C
InChIInChI=1S/C27H49N3/c1-8-21(16-19(5)30-7)23-12-11-22(18(4)15-23)17-24-13-14-26(28)25(9-2)20(6)27(24,29)10-3/h10,13-14,17-23,25-26,30H,3,8-9,11-12,15-16,28-29H2,1-2,4-7H3/b24-17-
InChIKeyQXMYFQLHJWKFTD-ULJHMMPZSA-N
MW415.71 g/mol
LogP5.43
Rot. Bonds8

About (7Z)-1-ethenyl-3-ethyl-2-methyl-7-[[2-methyl-4-[5-(methylamino)hexan-3-yl]cyclohexyl]methylidene]cyclohept-5-ene-1,4-diamine

(7Z)-1-ethenyl-3-ethyl-2-methyl-7-[[2-methyl-4-[5-(methylamino)hexan-3-yl]cyclohexyl]methylidene]cyclohept-5-ene-1,4-diamine (PubChem CID 134423470) has the molecular formula C27H49N3 and a molecular weight of 415.71 g/mol. Its IUPAC name is (7Z)-1-ethenyl-3-ethyl-2-methyl-7-[[2-methyl-4-[5-(methylamino)hexan-3-yl]cyclohexyl]methylidene]cyclohept-5-ene-1,4-diamine.

Molecular Properties

Compound Name(7Z)-1-ethenyl-3-ethyl-2-methyl-7-[[2-methyl-4-[5-(methylamino)hexan-3-yl]cyclohexyl]methylidene]cyclohept-5-ene-1,4-diamine
PubChem CID134423470
Molecular FormulaC27H49N3
Molecular Weight415.71 g/mol
Exact Mass415.39
IUPAC Name(7Z)-1-ethenyl-3-ethyl-2-methyl-7-[[2-methyl-4-[5-(methylamino)hexan-3-yl]cyclohexyl]methylidene]cyclohept-5-ene-1,4-diamine
SMILESC=CC1(N)/C(=C\C2CCC(C(CC)CC(C)NC)CC2C)C=CC(N)C(CC)C1C
InChIInChI=1S/C27H49N3/c1-8-21(16-19(5)30-7)23-12-11-22(18(4)15-23)17-24-13-14-26(28)25(9-2)20(6)27(24,29)10-3/h10,13-14,17-23,25-26,30H,3,8-9,11-12,15-16,28-29H2,1-2,4-7H3/b24-17-
InChIKeyQXMYFQLHJWKFTD-ULJHMMPZSA-N
XLogP5.43
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.71
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7Z)-1-ethenyl-3-ethyl-2-methyl-7-[[2-methyl-4-[5-(methylamino)hexan-3-yl]cyclohexyl]methylidene]cyclohept-5-ene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7Z)-1-ethenyl-3-ethyl-2-methyl-7-[[2-methyl-4-[5-(methylamino)hexan-3-yl]cyclohexyl]methylidene]cyclohept-5-ene-1,4-diamine?
The IUPAC name of (7Z)-1-ethenyl-3-ethyl-2-methyl-7-[[2-methyl-4-[5-(methylamino)hexan-3-yl]cyclohexyl]methylidene]cyclohept-5-ene-1,4-diamine (CID 134423470) is (7Z)-1-ethenyl-3-ethyl-2-methyl-7-[[2-methyl-4-[5-(methylamino)hexan-3-yl]cyclohexyl]methylidene]cyclohept-5-ene-1,4-diamine.
What is the SMILES notation for (7Z)-1-ethenyl-3-ethyl-2-methyl-7-[[2-methyl-4-[5-(methylamino)hexan-3-yl]cyclohexyl]methylidene]cyclohept-5-ene-1,4-diamine?
The canonical SMILES for (7Z)-1-ethenyl-3-ethyl-2-methyl-7-[[2-methyl-4-[5-(methylamino)hexan-3-yl]cyclohexyl]methylidene]cyclohept-5-ene-1,4-diamine is C=CC1(N)/C(=C\C2CCC(C(CC)CC(C)NC)CC2C)C=CC(N)C(CC)C1C.
What is the InChIKey of (7Z)-1-ethenyl-3-ethyl-2-methyl-7-[[2-methyl-4-[5-(methylamino)hexan-3-yl]cyclohexyl]methylidene]cyclohept-5-ene-1,4-diamine?
The InChIKey is QXMYFQLHJWKFTD-ULJHMMPZSA-N. The full InChI is InChI=1S/C27H49N3/c1-8-21(16-19(5)30-7)23-12-11-22(18(4)15-23)17-24-13-14-26(28)25(9-2)20(6)27(24,29)10-3/h10,13-14,17-23,25-26,30H,3,8-9,11-12,15-16,28-29H2,1-2,4-7H3/b24-17-.
What are the key properties of (7Z)-1-ethenyl-3-ethyl-2-methyl-7-[[2-methyl-4-[5-(methylamino)hexan-3-yl]cyclohexyl]methylidene]cyclohept-5-ene-1,4-diamine?
(7Z)-1-ethenyl-3-ethyl-2-methyl-7-[[2-methyl-4-[5-(methylamino)hexan-3-yl]cyclohexyl]methylidene]cyclohept-5-ene-1,4-diamine has a molecular weight of 415.71 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-1-ethenyl-3-ethyl-2-methyl-7-[[2-methyl-4-[5-(methylamino)hexan-3-yl]cyclohexyl]methylidene]cyclohept-5-ene-1,4-diamine is sourced from PubChem (CID 134423470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).