(2E,4Z)-N-hexyl-6-iodo-6-methoxy-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexa-2,4-dien-3-amine

C21H34INO2 — CID 138519088

IUPAC(2E,4Z)-N-hexyl-6-iodo-6-methoxy-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexa-2,4-dien-3-amine
SMILESC/C=C(\C=C/C(I)OC)N(CCCCCC)CC1=CCC(OC)C=C1
InChIInChI=1S/C21H34INO2/c1-5-7-8-9-16-23(19(6-2)12-15-21(22)25-4)17-18-10-13-20(24-3)14-11-18/h6,10-13,15,20-21H,5,7-9,14,16-17H2,1-4H3/b15-12-,19-6+
InChIKeyLXLPMIRYZZRCGF-ZWLWMWDCSA-N
MW459.41 g/mol
LogP5.64
Rot. Bonds12

About (2E,4Z)-N-hexyl-6-iodo-6-methoxy-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexa-2,4-dien-3-amine

(2E,4Z)-N-hexyl-6-iodo-6-methoxy-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexa-2,4-dien-3-amine (PubChem CID 138519088) has the molecular formula C21H34INO2 and a molecular weight of 459.41 g/mol. Its IUPAC name is (2E,4Z)-N-hexyl-6-iodo-6-methoxy-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexa-2,4-dien-3-amine.

Molecular Properties

Compound Name(2E,4Z)-N-hexyl-6-iodo-6-methoxy-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexa-2,4-dien-3-amine
PubChem CID138519088
Molecular FormulaC21H34INO2
Molecular Weight459.41 g/mol
Exact Mass459.16
IUPAC Name(2E,4Z)-N-hexyl-6-iodo-6-methoxy-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexa-2,4-dien-3-amine
SMILESC/C=C(\C=C/C(I)OC)N(CCCCCC)CC1=CCC(OC)C=C1
InChIInChI=1S/C21H34INO2/c1-5-7-8-9-16-23(19(6-2)12-15-21(22)25-4)17-18-10-13-20(24-3)14-11-18/h6,10-13,15,20-21H,5,7-9,14,16-17H2,1-4H3/b15-12-,19-6+
InChIKeyLXLPMIRYZZRCGF-ZWLWMWDCSA-N
XLogP5.64
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.41
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-hexyl-6-iodo-6-methoxy-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexa-2,4-dien-3-amine?
The IUPAC name of (2E,4Z)-N-hexyl-6-iodo-6-methoxy-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexa-2,4-dien-3-amine (CID 138519088) is (2E,4Z)-N-hexyl-6-iodo-6-methoxy-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexa-2,4-dien-3-amine.
What is the SMILES notation for (2E,4Z)-N-hexyl-6-iodo-6-methoxy-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexa-2,4-dien-3-amine?
The canonical SMILES for (2E,4Z)-N-hexyl-6-iodo-6-methoxy-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexa-2,4-dien-3-amine is C/C=C(\C=C/C(I)OC)N(CCCCCC)CC1=CCC(OC)C=C1.
What is the InChIKey of (2E,4Z)-N-hexyl-6-iodo-6-methoxy-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexa-2,4-dien-3-amine?
The InChIKey is LXLPMIRYZZRCGF-ZWLWMWDCSA-N. The full InChI is InChI=1S/C21H34INO2/c1-5-7-8-9-16-23(19(6-2)12-15-21(22)25-4)17-18-10-13-20(24-3)14-11-18/h6,10-13,15,20-21H,5,7-9,14,16-17H2,1-4H3/b15-12-,19-6+.
What are the key properties of (2E,4Z)-N-hexyl-6-iodo-6-methoxy-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexa-2,4-dien-3-amine?
(2E,4Z)-N-hexyl-6-iodo-6-methoxy-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexa-2,4-dien-3-amine has a molecular weight of 459.41 g/mol, XLogP of 5.64, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-hexyl-6-iodo-6-methoxy-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexa-2,4-dien-3-amine is sourced from PubChem (CID 138519088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).