(3Z)-1-N'-[(4E,6E,8E,9Z)-8-ethylidene-2-methyl-3-methylidene-5-propan-2-yldodeca-4,6,9,11-tetraen-4-yl]-1-N-methyl-2-methylidenehexa-3,5-diene-1,1-diamine

C27H40N2 — CID 90274149

IUPAC(3Z)-1-N'-[(4E,6E,8E,9Z)-8-ethylidene-2-methyl-3-methylidene-5-propan-2-yldodeca-4,6,9,11-tetraen-4-yl]-1-N-methyl-2-methylidenehexa-3,5-diene-1,1-diamine
SMILESC=C/C=C\C(=C)C(NC)N/C(C(=C)C(C)C)=C(/C=C/C(/C=C\C=C)=C/C)C(C)C
InChIInChI=1S/C27H40N2/c1-11-14-16-22(8)27(28-10)29-26(23(9)20(4)5)25(21(6)7)19-18-24(13-3)17-15-12-2/h11-21,27-29H,1-2,8-9H2,3-7,10H3/b16-14-,17-15-,19-18+,24-13+,26-25-
InChIKeyHMMOIGTTYLYXII-QHONWSCKSA-N
MW392.63 g/mol
LogP6.79
Rot. Bonds13

About (3Z)-1-N'-[(4E,6E,8E,9Z)-8-ethylidene-2-methyl-3-methylidene-5-propan-2-yldodeca-4,6,9,11-tetraen-4-yl]-1-N-methyl-2-methylidenehexa-3,5-diene-1,1-diamine

(3Z)-1-N'-[(4E,6E,8E,9Z)-8-ethylidene-2-methyl-3-methylidene-5-propan-2-yldodeca-4,6,9,11-tetraen-4-yl]-1-N-methyl-2-methylidenehexa-3,5-diene-1,1-diamine (PubChem CID 90274149) has the molecular formula C27H40N2 and a molecular weight of 392.63 g/mol. Its IUPAC name is (3Z)-1-N'-[(4E,6E,8E,9Z)-8-ethylidene-2-methyl-3-methylidene-5-propan-2-yldodeca-4,6,9,11-tetraen-4-yl]-1-N-methyl-2-methylidenehexa-3,5-diene-1,1-diamine.

Molecular Properties

Compound Name(3Z)-1-N'-[(4E,6E,8E,9Z)-8-ethylidene-2-methyl-3-methylidene-5-propan-2-yldodeca-4,6,9,11-tetraen-4-yl]-1-N-methyl-2-methylidenehexa-3,5-diene-1,1-diamine
PubChem CID90274149
Molecular FormulaC27H40N2
Molecular Weight392.63 g/mol
Exact Mass392.32
IUPAC Name(3Z)-1-N'-[(4E,6E,8E,9Z)-8-ethylidene-2-methyl-3-methylidene-5-propan-2-yldodeca-4,6,9,11-tetraen-4-yl]-1-N-methyl-2-methylidenehexa-3,5-diene-1,1-diamine
SMILESC=C/C=C\C(=C)C(NC)N/C(C(=C)C(C)C)=C(/C=C/C(/C=C\C=C)=C/C)C(C)C
InChIInChI=1S/C27H40N2/c1-11-14-16-22(8)27(28-10)29-26(23(9)20(4)5)25(21(6)7)19-18-24(13-3)17-15-12-2/h11-21,27-29H,1-2,8-9H2,3-7,10H3/b16-14-,17-15-,19-18+,24-13+,26-25-
InChIKeyHMMOIGTTYLYXII-QHONWSCKSA-N
XLogP6.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.63
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z)-1-N'-[(4E,6E,8E,9Z)-8-ethylidene-2-methyl-3-methylidene-5-propan-2-yldodeca-4,6,9,11-tetraen-4-yl]-1-N-methyl-2-methylidenehexa-3,5-diene-1,1-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-N'-[(4E,6E,8E,9Z)-8-ethylidene-2-methyl-3-methylidene-5-propan-2-yldodeca-4,6,9,11-tetraen-4-yl]-1-N-methyl-2-methylidenehexa-3,5-diene-1,1-diamine?
The IUPAC name of (3Z)-1-N'-[(4E,6E,8E,9Z)-8-ethylidene-2-methyl-3-methylidene-5-propan-2-yldodeca-4,6,9,11-tetraen-4-yl]-1-N-methyl-2-methylidenehexa-3,5-diene-1,1-diamine (CID 90274149) is (3Z)-1-N'-[(4E,6E,8E,9Z)-8-ethylidene-2-methyl-3-methylidene-5-propan-2-yldodeca-4,6,9,11-tetraen-4-yl]-1-N-methyl-2-methylidenehexa-3,5-diene-1,1-diamine.
What is the SMILES notation for (3Z)-1-N'-[(4E,6E,8E,9Z)-8-ethylidene-2-methyl-3-methylidene-5-propan-2-yldodeca-4,6,9,11-tetraen-4-yl]-1-N-methyl-2-methylidenehexa-3,5-diene-1,1-diamine?
The canonical SMILES for (3Z)-1-N'-[(4E,6E,8E,9Z)-8-ethylidene-2-methyl-3-methylidene-5-propan-2-yldodeca-4,6,9,11-tetraen-4-yl]-1-N-methyl-2-methylidenehexa-3,5-diene-1,1-diamine is C=C/C=C\C(=C)C(NC)N/C(C(=C)C(C)C)=C(/C=C/C(/C=C\C=C)=C/C)C(C)C.
What is the InChIKey of (3Z)-1-N'-[(4E,6E,8E,9Z)-8-ethylidene-2-methyl-3-methylidene-5-propan-2-yldodeca-4,6,9,11-tetraen-4-yl]-1-N-methyl-2-methylidenehexa-3,5-diene-1,1-diamine?
The InChIKey is HMMOIGTTYLYXII-QHONWSCKSA-N. The full InChI is InChI=1S/C27H40N2/c1-11-14-16-22(8)27(28-10)29-26(23(9)20(4)5)25(21(6)7)19-18-24(13-3)17-15-12-2/h11-21,27-29H,1-2,8-9H2,3-7,10H3/b16-14-,17-15-,19-18+,24-13+,26-25-.
What are the key properties of (3Z)-1-N'-[(4E,6E,8E,9Z)-8-ethylidene-2-methyl-3-methylidene-5-propan-2-yldodeca-4,6,9,11-tetraen-4-yl]-1-N-methyl-2-methylidenehexa-3,5-diene-1,1-diamine?
(3Z)-1-N'-[(4E,6E,8E,9Z)-8-ethylidene-2-methyl-3-methylidene-5-propan-2-yldodeca-4,6,9,11-tetraen-4-yl]-1-N-methyl-2-methylidenehexa-3,5-diene-1,1-diamine has a molecular weight of 392.63 g/mol, XLogP of 6.79, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-N'-[(4E,6E,8E,9Z)-8-ethylidene-2-methyl-3-methylidene-5-propan-2-yldodeca-4,6,9,11-tetraen-4-yl]-1-N-methyl-2-methylidenehexa-3,5-diene-1,1-diamine is sourced from PubChem (CID 90274149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).