(Z,3R)-8-ethyl-2-heptan-4-yl-N'-methyl-5-methylidene-6-propan-2-yl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-1-en-2-ylnon-1-ene-1,9-diamine

C34H65N3 — CID 89391330

IUPAC(Z,3R)-8-ethyl-2-heptan-4-yl-N'-methyl-5-methylidene-6-propan-2-yl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-1-en-2-ylnon-1-ene-1,9-diamine
SMILESC=C(C[C@H](C(=C)C)/C(=C\N)C(CCC)CCC)C(CC(CC)CN(C)CC1CCN(C(C)C)C1)C(C)C
InChIInChI=1S/C34H65N3/c1-12-15-31(16-13-2)34(21-35)33(26(6)7)19-28(10)32(25(4)5)20-29(14-3)22-36(11)23-30-17-18-37(24-30)27(8)9/h21,25,27,29-33H,6,10,12-20,22-24,35H2,1-5,7-9,11H3/b34-21-/t29?,30?,32?,33-/m1/s1
InChIKeyZEXRJUFRBQOSID-PMNANNGBSA-N
MW515.92 g/mol
LogP8.53
Rot. Bonds19

About (Z,3R)-8-ethyl-2-heptan-4-yl-N'-methyl-5-methylidene-6-propan-2-yl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-1-en-2-ylnon-1-ene-1,9-diamine

(Z,3R)-8-ethyl-2-heptan-4-yl-N'-methyl-5-methylidene-6-propan-2-yl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-1-en-2-ylnon-1-ene-1,9-diamine (PubChem CID 89391330) has the molecular formula C34H65N3 and a molecular weight of 515.92 g/mol. Its IUPAC name is (Z,3R)-8-ethyl-2-heptan-4-yl-N'-methyl-5-methylidene-6-propan-2-yl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-1-en-2-ylnon-1-ene-1,9-diamine.

Molecular Properties

Compound Name(Z,3R)-8-ethyl-2-heptan-4-yl-N'-methyl-5-methylidene-6-propan-2-yl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-1-en-2-ylnon-1-ene-1,9-diamine
PubChem CID89391330
Molecular FormulaC34H65N3
Molecular Weight515.92 g/mol
Exact Mass515.52
IUPAC Name(Z,3R)-8-ethyl-2-heptan-4-yl-N'-methyl-5-methylidene-6-propan-2-yl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-1-en-2-ylnon-1-ene-1,9-diamine
SMILESC=C(C[C@H](C(=C)C)/C(=C\N)C(CCC)CCC)C(CC(CC)CN(C)CC1CCN(C(C)C)C1)C(C)C
InChIInChI=1S/C34H65N3/c1-12-15-31(16-13-2)34(21-35)33(26(6)7)19-28(10)32(25(4)5)20-29(14-3)22-36(11)23-30-17-18-37(24-30)27(8)9/h21,25,27,29-33H,6,10,12-20,22-24,35H2,1-5,7-9,11H3/b34-21-/t29?,30?,32?,33-/m1/s1
InChIKeyZEXRJUFRBQOSID-PMNANNGBSA-N
XLogP8.53
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.92
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,3R)-8-ethyl-2-heptan-4-yl-N'-methyl-5-methylidene-6-propan-2-yl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-1-en-2-ylnon-1-ene-1,9-diamine?
The IUPAC name of (Z,3R)-8-ethyl-2-heptan-4-yl-N'-methyl-5-methylidene-6-propan-2-yl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-1-en-2-ylnon-1-ene-1,9-diamine (CID 89391330) is (Z,3R)-8-ethyl-2-heptan-4-yl-N'-methyl-5-methylidene-6-propan-2-yl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-1-en-2-ylnon-1-ene-1,9-diamine.
What is the SMILES notation for (Z,3R)-8-ethyl-2-heptan-4-yl-N'-methyl-5-methylidene-6-propan-2-yl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-1-en-2-ylnon-1-ene-1,9-diamine?
The canonical SMILES for (Z,3R)-8-ethyl-2-heptan-4-yl-N'-methyl-5-methylidene-6-propan-2-yl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-1-en-2-ylnon-1-ene-1,9-diamine is C=C(C[C@H](C(=C)C)/C(=C\N)C(CCC)CCC)C(CC(CC)CN(C)CC1CCN(C(C)C)C1)C(C)C.
What is the InChIKey of (Z,3R)-8-ethyl-2-heptan-4-yl-N'-methyl-5-methylidene-6-propan-2-yl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-1-en-2-ylnon-1-ene-1,9-diamine?
The InChIKey is ZEXRJUFRBQOSID-PMNANNGBSA-N. The full InChI is InChI=1S/C34H65N3/c1-12-15-31(16-13-2)34(21-35)33(26(6)7)19-28(10)32(25(4)5)20-29(14-3)22-36(11)23-30-17-18-37(24-30)27(8)9/h21,25,27,29-33H,6,10,12-20,22-24,35H2,1-5,7-9,11H3/b34-21-/t29?,30?,32?,33-/m1/s1.
What are the key properties of (Z,3R)-8-ethyl-2-heptan-4-yl-N'-methyl-5-methylidene-6-propan-2-yl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-1-en-2-ylnon-1-ene-1,9-diamine?
(Z,3R)-8-ethyl-2-heptan-4-yl-N'-methyl-5-methylidene-6-propan-2-yl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-1-en-2-ylnon-1-ene-1,9-diamine has a molecular weight of 515.92 g/mol, XLogP of 8.53, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3R)-8-ethyl-2-heptan-4-yl-N'-methyl-5-methylidene-6-propan-2-yl-N'-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-3-prop-1-en-2-ylnon-1-ene-1,9-diamine is sourced from PubChem (CID 89391330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).