(3Z,5E,7E,12E,14Z,18Z,20E)-10-imino-12-methyl-11-methylidene-4-prop-2-enyldocosa-1,3,5,7,12,14,18,20-octaen-9-amine

C27H36N2 — CID 155274035

IUPAC(3Z,5E,7E,12E,14Z,18Z,20E)-10-imino-12-methyl-11-methylidene-4-prop-2-enyldocosa-1,3,5,7,12,14,18,20-octaen-9-amine
SMILES[H]/N=C(/C(=C)/C(C)=C/C=C\CC/C=C\C=C\C)C(N)/C=C/C=C/C(=C\C=C)CC=C
InChIInChI=1S/C27H36N2/c1-6-9-10-11-12-13-14-15-20-23(4)24(5)27(29)26(28)22-17-16-21-25(18-7-2)19-8-3/h6-11,14-18,20-22,26,29H,2-3,5,12-13,19,28H2,1,4H3/b9-6+,11-10-,15-14-,21-16+,22-17+,23-20+,25-18-,29-27-
InChIKeyXJDPFOSTWAYKSA-RLPUAMHPSA-N
MW388.60 g/mol
LogP7.11
Rot. Bonds14

About (3Z,5E,7E,12E,14Z,18Z,20E)-10-imino-12-methyl-11-methylidene-4-prop-2-enyldocosa-1,3,5,7,12,14,18,20-octaen-9-amine

(3Z,5E,7E,12E,14Z,18Z,20E)-10-imino-12-methyl-11-methylidene-4-prop-2-enyldocosa-1,3,5,7,12,14,18,20-octaen-9-amine (PubChem CID 155274035) has the molecular formula C27H36N2 and a molecular weight of 388.60 g/mol. Its IUPAC name is (3Z,5E,7E,12E,14Z,18Z,20E)-10-imino-12-methyl-11-methylidene-4-prop-2-enyldocosa-1,3,5,7,12,14,18,20-octaen-9-amine.

Molecular Properties

Compound Name(3Z,5E,7E,12E,14Z,18Z,20E)-10-imino-12-methyl-11-methylidene-4-prop-2-enyldocosa-1,3,5,7,12,14,18,20-octaen-9-amine
PubChem CID155274035
Molecular FormulaC27H36N2
Molecular Weight388.60 g/mol
Exact Mass388.29
IUPAC Name(3Z,5E,7E,12E,14Z,18Z,20E)-10-imino-12-methyl-11-methylidene-4-prop-2-enyldocosa-1,3,5,7,12,14,18,20-octaen-9-amine
SMILES[H]/N=C(/C(=C)/C(C)=C/C=C\CC/C=C\C=C\C)C(N)/C=C/C=C/C(=C\C=C)CC=C
InChIInChI=1S/C27H36N2/c1-6-9-10-11-12-13-14-15-20-23(4)24(5)27(29)26(28)22-17-16-21-25(18-7-2)19-8-3/h6-11,14-18,20-22,26,29H,2-3,5,12-13,19,28H2,1,4H3/b9-6+,11-10-,15-14-,21-16+,22-17+,23-20+,25-18-,29-27-
InChIKeyXJDPFOSTWAYKSA-RLPUAMHPSA-N
XLogP7.11
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z,5E,7E,12E,14Z,18Z,20E)-10-imino-12-methyl-11-methylidene-4-prop-2-enyldocosa-1,3,5,7,12,14,18,20-octaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7E,12E,14Z,18Z,20E)-10-imino-12-methyl-11-methylidene-4-prop-2-enyldocosa-1,3,5,7,12,14,18,20-octaen-9-amine?
The IUPAC name of (3Z,5E,7E,12E,14Z,18Z,20E)-10-imino-12-methyl-11-methylidene-4-prop-2-enyldocosa-1,3,5,7,12,14,18,20-octaen-9-amine (CID 155274035) is (3Z,5E,7E,12E,14Z,18Z,20E)-10-imino-12-methyl-11-methylidene-4-prop-2-enyldocosa-1,3,5,7,12,14,18,20-octaen-9-amine.
What is the SMILES notation for (3Z,5E,7E,12E,14Z,18Z,20E)-10-imino-12-methyl-11-methylidene-4-prop-2-enyldocosa-1,3,5,7,12,14,18,20-octaen-9-amine?
The canonical SMILES for (3Z,5E,7E,12E,14Z,18Z,20E)-10-imino-12-methyl-11-methylidene-4-prop-2-enyldocosa-1,3,5,7,12,14,18,20-octaen-9-amine is [H]/N=C(/C(=C)/C(C)=C/C=C\CC/C=C\C=C\C)C(N)/C=C/C=C/C(=C\C=C)CC=C.
What is the InChIKey of (3Z,5E,7E,12E,14Z,18Z,20E)-10-imino-12-methyl-11-methylidene-4-prop-2-enyldocosa-1,3,5,7,12,14,18,20-octaen-9-amine?
The InChIKey is XJDPFOSTWAYKSA-RLPUAMHPSA-N. The full InChI is InChI=1S/C27H36N2/c1-6-9-10-11-12-13-14-15-20-23(4)24(5)27(29)26(28)22-17-16-21-25(18-7-2)19-8-3/h6-11,14-18,20-22,26,29H,2-3,5,12-13,19,28H2,1,4H3/b9-6+,11-10-,15-14-,21-16+,22-17+,23-20+,25-18-,29-27-.
What are the key properties of (3Z,5E,7E,12E,14Z,18Z,20E)-10-imino-12-methyl-11-methylidene-4-prop-2-enyldocosa-1,3,5,7,12,14,18,20-octaen-9-amine?
(3Z,5E,7E,12E,14Z,18Z,20E)-10-imino-12-methyl-11-methylidene-4-prop-2-enyldocosa-1,3,5,7,12,14,18,20-octaen-9-amine has a molecular weight of 388.60 g/mol, XLogP of 7.11, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7E,12E,14Z,18Z,20E)-10-imino-12-methyl-11-methylidene-4-prop-2-enyldocosa-1,3,5,7,12,14,18,20-octaen-9-amine is sourced from PubChem (CID 155274035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).