(1Z,3Z,7E)-2-ethyl-7-methyl-N'-(1-methylcyclopropyl)-8-(methylideneamino)-6-propan-2-ylideneocta-1,3,7-triene-1,8-diamine

C19H31N3 — CID 138666019

IUPAC(1Z,3Z,7E)-2-ethyl-7-methyl-N'-(1-methylcyclopropyl)-8-(methylideneamino)-6-propan-2-ylideneocta-1,3,7-triene-1,8-diamine
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C/C=C\C(=C/N)CC)=C(C)C
InChIInChI=1S/C19H31N3/c1-7-16(13-20)9-8-10-17(14(2)3)15(4)18(21-6)22-19(5)11-12-19/h8-9,13,22H,6-7,10-12,20H2,1-5H3/b9-8-,16-13-,18-15-
InChIKeyPLXYPWNXMQLBFZ-GGGVJWHCSA-N
MW301.48 g/mol
LogP4.60
Rot. Bonds8

About (1Z,3Z,7E)-2-ethyl-7-methyl-N'-(1-methylcyclopropyl)-8-(methylideneamino)-6-propan-2-ylideneocta-1,3,7-triene-1,8-diamine

(1Z,3Z,7E)-2-ethyl-7-methyl-N'-(1-methylcyclopropyl)-8-(methylideneamino)-6-propan-2-ylideneocta-1,3,7-triene-1,8-diamine (PubChem CID 138666019) has the molecular formula C19H31N3 and a molecular weight of 301.48 g/mol. Its IUPAC name is (1Z,3Z,7E)-2-ethyl-7-methyl-N'-(1-methylcyclopropyl)-8-(methylideneamino)-6-propan-2-ylideneocta-1,3,7-triene-1,8-diamine.

Molecular Properties

Compound Name(1Z,3Z,7E)-2-ethyl-7-methyl-N'-(1-methylcyclopropyl)-8-(methylideneamino)-6-propan-2-ylideneocta-1,3,7-triene-1,8-diamine
PubChem CID138666019
Molecular FormulaC19H31N3
Molecular Weight301.48 g/mol
Exact Mass301.25
IUPAC Name(1Z,3Z,7E)-2-ethyl-7-methyl-N'-(1-methylcyclopropyl)-8-(methylideneamino)-6-propan-2-ylideneocta-1,3,7-triene-1,8-diamine
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C/C=C\C(=C/N)CC)=C(C)C
InChIInChI=1S/C19H31N3/c1-7-16(13-20)9-8-10-17(14(2)3)15(4)18(21-6)22-19(5)11-12-19/h8-9,13,22H,6-7,10-12,20H2,1-5H3/b9-8-,16-13-,18-15-
InChIKeyPLXYPWNXMQLBFZ-GGGVJWHCSA-N
XLogP4.60
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z,7E)-2-ethyl-7-methyl-N'-(1-methylcyclopropyl)-8-(methylideneamino)-6-propan-2-ylideneocta-1,3,7-triene-1,8-diamine?
The IUPAC name of (1Z,3Z,7E)-2-ethyl-7-methyl-N'-(1-methylcyclopropyl)-8-(methylideneamino)-6-propan-2-ylideneocta-1,3,7-triene-1,8-diamine (CID 138666019) is (1Z,3Z,7E)-2-ethyl-7-methyl-N'-(1-methylcyclopropyl)-8-(methylideneamino)-6-propan-2-ylideneocta-1,3,7-triene-1,8-diamine.
What is the SMILES notation for (1Z,3Z,7E)-2-ethyl-7-methyl-N'-(1-methylcyclopropyl)-8-(methylideneamino)-6-propan-2-ylideneocta-1,3,7-triene-1,8-diamine?
The canonical SMILES for (1Z,3Z,7E)-2-ethyl-7-methyl-N'-(1-methylcyclopropyl)-8-(methylideneamino)-6-propan-2-ylideneocta-1,3,7-triene-1,8-diamine is C=N/C(NC1(C)CC1)=C(\C)C(C/C=C\C(=C/N)CC)=C(C)C.
What is the InChIKey of (1Z,3Z,7E)-2-ethyl-7-methyl-N'-(1-methylcyclopropyl)-8-(methylideneamino)-6-propan-2-ylideneocta-1,3,7-triene-1,8-diamine?
The InChIKey is PLXYPWNXMQLBFZ-GGGVJWHCSA-N. The full InChI is InChI=1S/C19H31N3/c1-7-16(13-20)9-8-10-17(14(2)3)15(4)18(21-6)22-19(5)11-12-19/h8-9,13,22H,6-7,10-12,20H2,1-5H3/b9-8-,16-13-,18-15-.
What are the key properties of (1Z,3Z,7E)-2-ethyl-7-methyl-N'-(1-methylcyclopropyl)-8-(methylideneamino)-6-propan-2-ylideneocta-1,3,7-triene-1,8-diamine?
(1Z,3Z,7E)-2-ethyl-7-methyl-N'-(1-methylcyclopropyl)-8-(methylideneamino)-6-propan-2-ylideneocta-1,3,7-triene-1,8-diamine has a molecular weight of 301.48 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z,7E)-2-ethyl-7-methyl-N'-(1-methylcyclopropyl)-8-(methylideneamino)-6-propan-2-ylideneocta-1,3,7-triene-1,8-diamine is sourced from PubChem (CID 138666019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).